(4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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

C58H79N9O8S2 — CID 155137805

About (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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 155137805) has the molecular formula C58H79N9O8S2 and a molecular weight of 1094.46 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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: 155137805
• Molecular Formula: C58H79N9O8S2
• Molecular Weight: 1094.46 g/mol
• Exact Mass: 1093.55
• IUPAC Name: (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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)C[C@H]3c4ccccc4C[C@H]3C(=O)NC3=C(C)C[C@@H](NC(=O)[C@@H]4Cc5ccccc5[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/C58H79N9O8S2/c1-30-24-35(61-53(72)40-26-34-15-11-13-17-37(34)47(40)65-54(73)49-58(6,7)29-46-67(49)56(75)43(21-23-77-46)64-51(70)32(3)60-9)18-19-41(30)62-52(71)39-25-33-14-10-12-16-36(33)38(39)27-44(68)48-57(4,5)28-45-66(48)55(74)42(20-22-76-45)63-50(69)31(2)59-8/h10-17,31-32,35,38-40,42-43,45-49,59-60H,18-29H2,1-9H3,(H,61,72)(H,62,71)(H,63,69)(H,64,70)(H,65,73)/t31-,32-,35-,38-,39+,40+,42-,43-,45-,46-,47-,48+,49+/m0/s1
• InChIKey: HKXBMCUBWJCIHF-ZUWWNELVSA-N
• XLogP: 4.36
• TPSA: 227.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1094.46
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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 155137805) is (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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)C[C@H]3c4ccccc4C[C@H]3C(=O)NC3=C(C)C[C@@H](NC(=O)[C@@H]4Cc5ccccc5[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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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 HKXBMCUBWJCIHF-ZUWWNELVSA-N. The full InChI is InChI=1S/C58H79N9O8S2/c1-30-24-35(61-53(72)40-26-34-15-11-13-17-37(34)47(40)65-54(73)49-58(6,7)29-46-67(49)56(75)43(21-23-77-46)64-51(70)32(3)60-9)18-19-41(30)62-52(71)39-25-33-14-10-12-16-36(33)38(39)27-44(68)48-57(4,5)28-45-66(48)55(74)42(20-22-76-45)63-50(69)31(2)59-8/h10-17,31-32,35,38-40,42-43,45-49,59-60H,18-29H2,1-9H3,(H,61,72)(H,62,71)(H,63,69)(H,64,70)(H,65,73)/t31-,32-,35-,38-,39+,40+,42-,43-,45-,46-,47-,48+,49+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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 1094.46 g/mol, XLogP of 4.36, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1R,2R)-2-[[(1S)-4-[[(1R,2R)-1-[2-[(4S,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]thiazepin-7-yl]-2-oxoethyl]-2,3-dihydro-1H-indene-2-carbonyl]amino]-3-methylcyclohex-3-en-1-yl]carbamoyl]-2,3-dihydro-1H-inden-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 155137805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).