(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

C60H80N10O8S2 — CID 155137766

About (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide

(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (PubChem CID 155137766) has the molecular formula C60H80N10O8S2 and a molecular weight of 1133.50 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

Molecular Properties

• Compound Name: (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• PubChem CID: 155137766
• Molecular Formula: C60H80N10O8S2
• Molecular Weight: 1133.50 g/mol
• Exact Mass: 1132.56
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3c4ccccc4CC[C@H]3C(=O)NCc3ccc(CNC(=O)[C@@H]4CCc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O
• InChI: InChI=1S/C60H80N10O8S2/c1-33(61-7)51(71)65-43-25-27-79-45-29-59(3,4)49(69(45)57(43)77)55(75)67-47-39-15-11-9-13-37(39)21-23-41(47)53(73)63-31-35-17-19-36(20-18-35)32-64-54(74)42-24-22-38-14-10-12-16-40(38)48(42)68-56(76)50-60(5,6)30-46-70(50)58(78)44(26-28-80-46)66-52(72)34(2)62-8/h9-20,33-34,41-50,61-62H,21-32H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)(H,67,75)(H,68,76)/t33-,34-,41+,42+,43-,44+,45-,46-,47+,48-,49+,50+/m0/s1
• InChIKey: GPGSAUVVCKOWML-AVMDLLSHSA-N
• XLogP: 4.12
• TPSA: 239.28 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.50
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide (CID 155137766) is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide.

What is the SMILES notation for (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The canonical SMILES for (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)N[C@@H]3c4ccccc4CC[C@H]3C(=O)NCc3ccc(CNC(=O)[C@@H]4CCc5ccccc5[C@@H]4NC(=O)[C@H]4N5C(=O)[C@H](NC(=O)[C@H](C)NC)CCS[C@H]5CC4(C)C)cc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

The InChIKey is GPGSAUVVCKOWML-AVMDLLSHSA-N. The full InChI is InChI=1S/C60H80N10O8S2/c1-33(61-7)51(71)65-43-25-27-79-45-29-59(3,4)49(69(45)57(43)77)55(75)67-47-39-15-11-9-13-37(39)21-23-41(47)53(73)63-31-35-17-19-36(20-18-35)32-64-54(74)42-24-22-38-14-10-12-16-40(38)48(42)68-56(76)50-60(5,6)30-46-70(50)58(78)44(26-28-80-46)66-52(72)34(2)62-8/h9-20,33-34,41-50,61-62H,21-32H2,1-8H3,(H,63,73)(H,64,74)(H,65,71)(H,66,72)(H,67,75)(H,68,76)/t33-,34-,41+,42+,43-,44+,45-,46-,47+,48-,49+,50+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide?

(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide has a molecular weight of 1133.50 g/mol, XLogP of 4.12, 16 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(4R,7S,9aS)-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carbonyl]amino]-1,2,3,4-tetrahydronaphthalene-2-carbonyl]amino]methyl]phenyl]methylcarbamoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-8,8-dimethyl-4-[[(2S)-2-(methylamino)propanoyl]amino]-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepine-7-carboxamide is sourced from PubChem (CID 155137766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).