(5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

C57H75ClN12O9S — CID 176573030

About (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide

(5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (PubChem CID 176573030) has the molecular formula C57H75ClN12O9S and a molecular weight of 1139.82 g/mol. Its IUPAC name is (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

Molecular Properties

• Compound Name: (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• PubChem CID: 176573030
• Molecular Formula: C57H75ClN12O9S
• Molecular Weight: 1139.82 g/mol
• Exact Mass: 1138.52
• IUPAC Name: (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide
• SMILES: CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCCC(=O)N4Cc5c(C6CC6)nnn5[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C4)c3Cl)N2C(=O)[C@@H](N)C1
• InChI: InChI=1S/C57H75ClN12O9S/c1-32(35-13-17-38(18-14-35)51-33(2)61-31-80-51)62-54(76)44-25-41(72)26-68(44)56(78)52-57(4,5)30-67(28-45-50(37-15-16-37)64-65-70(45)52)48(74)12-7-6-9-36-10-8-11-46(49(36)58)79-29-39(19-22-47(60)73)63-53(75)43-21-20-40-23-24-66(34(3)71)27-42(59)55(77)69(40)43/h8,10-11,13-14,17-18,31-32,37,39-44,52,72H,6-7,9,12,15-16,19-30,59H2,1-5H3,(H2,60,73)(H,62,76)(H,63,75)/t32-,39-,40+,41+,42-,43-,44-,52+/m0/s1
• InChIKey: VKLJUXKVSWSBME-URCLQAFHSA-N
• XLogP: 4.47
• TPSA: 281.61 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.82
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The IUPAC name of (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide (CID 176573030) is (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide.

What is the SMILES notation for (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The canonical SMILES for (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is CC(=O)N1CC[C@H]2CC[C@@H](C(=O)N[C@@H](CCC(N)=O)COc3cccc(CCCCC(=O)N4Cc5c(C6CC6)nnn5[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)N[C@@H](C)c5ccc(-c6scnc6C)cc5)C(C)(C)C4)c3Cl)N2C(=O)[C@@H](N)C1.

What is the InChIKey of (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

The InChIKey is VKLJUXKVSWSBME-URCLQAFHSA-N. The full InChI is InChI=1S/C57H75ClN12O9S/c1-32(35-13-17-38(18-14-35)51-33(2)61-31-80-51)62-54(76)44-25-41(72)26-68(44)56(78)52-57(4,5)30-67(28-45-50(37-15-16-37)64-65-70(45)52)48(74)12-7-6-9-36-10-8-11-46(49(36)58)79-29-39(19-22-47(60)73)63-53(75)43-21-20-40-23-24-66(34(3)71)27-42(59)55(77)69(40)43/h8,10-11,13-14,17-18,31-32,37,39-44,52,72H,6-7,9,12,15-16,19-30,59H2,1-5H3,(H2,60,73)(H,62,76)(H,63,75)/t32-,39-,40+,41+,42-,43-,44-,52+/m0/s1.

What are the key properties of (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide?

(5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide has a molecular weight of 1139.82 g/mol, XLogP of 4.47, 19 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8S,10aR)-3-acetyl-5-amino-N-[(2S)-5-amino-1-[2-chloro-3-[5-[(8S)-3-cyclopropyl-8-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carbonyl]-7,7-dimethyl-6,8-dihydro-4H-triazolo[1,5-a][1,4]diazepin-5-yl]-5-oxopentyl]phenoxy]-5-oxopentan-2-yl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxamide is sourced from PubChem (CID 176573030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).