Chem
J-GLOBAL ID:201007065583750415   Nikkaji number:J2.782.853A

(S)-3-[[[(1R,5E,10R,14R,18S)-10-[[(R)-3,7-Diaminoheptanoyl]amino]-12,16,20-trioxo-14-isopropyl-18-(3-guanidinopropyl)-3,8-dioxa-13,17,21-triazacyclohenicosa-5-ene-1-yl]acetyl]amino]-5-methylhexanoic acid

(S)-3-[[[(1R,5E,10R,14R,18S)-10-[[(R)-3,7-ジアミノヘプタノイル]アミノ]-12,16,20-トリオキソ-14-イソプロピル-18-(3-グアニジノプロピル)-3,8-ジオキサ-13,17,21-トリアザシクロヘニコサ-5-エン-1-イル]アセチル]アミノ]-5-メチルヘキサン酸
Substance type:
Substance type
Substance type classified into 3 categories.
Decided structure: Substances with a clear structure
Undicided Structure: Substances with unknown or undetermined structure
Mixtures: Mixtures, racemic compounds, or compounds with relative structural arrangements
Decided structure
Molecular formula: C39H72N10O9
Molecular formula furigana: C39-H72-N10-O9
Molecular weight: 825.066
InChI: InChI=1S/C39H72N10O9/c1-25(2)16-29(21-38(55)56)46-35(52)19-30-23-57-14-7-8-15-58-24-31(47-33(50)17-27(41)10-5-6-12-40)20-36(53)49-32(26(3)4)22-37(54)45-28(18-34(51)48-30)11-9-13-44-39(42)43/h7-8,25-32H,5-6,9-24,40-41H2,1-4H3,(H,45,54)(H,46,52)(H,47,50)(H,48,51)(H,49,53)(H,55,56)(H4,42,43,44)/b8-7+/t27-,28+,29+,30?,31-,32-/m1/s1
InChI key: GNIHMWCEMAXLDG-WBMCGTRWSA-N
SMILES: CC(C)C[C@@H](CC(=O)O)NC(=O)CC1COC/C=C/COC[C@@H](CC(=O)N[C@H](CC(=O)N[C@@H](CCCNC(=N)N)CC(=O)N1)C(C)C)NC(=O)C[C@H](N)CCCCN
Systematic name  (3):
  • (S)-3-[[[(1R,5E,10R,14R,18S)-10-[[(R)-3,7-ジアミノヘプタノイル]アミノ]-12,16,20-トリオキソ-14-イソプロピル-18-(3-グアニジノプロピル)-3,8-ジオキサ-13,17,21-トリアザシクロヘニコサ-5-エン-1-イル]アセチル]アミノ]-5-メチルヘキサン酸
  • (3S)-3-{2-[(3R,7S,11R,15R,19E)-7-(3-カルバムイミドアミドプロピル)-15-[(3R)-3,7-ジアミノヘプタンアミド]-5,9,13-トリオキソ-11-(プロパン-2-イル)-1,17-ジオキサ-4,8,12-トリアザシクロヘンイコサ-19-エン-3-イル]アセトアミド}-5-メチルヘキサン酸
  • (3S)-3-{2-[(3R,7S,11R,15R,19E)-7-(3-carbamimidamidopropyl)-15-[(3R)-3,7-diaminoheptanamido]-5,9,13-trioxo-11-(propan-2-yl)-1,17-dioxa-4,8,12-triazacyclohenicos-19-en-3-yl]acetamido}-5-methylhexanoic acid
Other name (1):
  • (S)-3-[[[(1R,5E,10R,14R,18S)-10-[[(R)-3,7-Diaminoheptanoyl]amino]-12,16,20-trioxo-14-isopropyl-18-(3-guanidinopropyl)-3,8-dioxa-13,17,21-triazacyclohenicosa-5-ene-1-yl]acetyl]amino]-5-methylhexanoic acid
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