(4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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

C57H75N9O8S2 — CID 167001900

About (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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 167001900) has the molecular formula C57H75N9O8S2 and a molecular weight of 1078.42 g/mol. Its IUPAC name is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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: 167001900
• Molecular Formula: C57H75N9O8S2
• Molecular Weight: 1078.42 g/mol
• Exact Mass: 1077.52
• IUPAC Name: (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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]4N(C=O)[C@@H](SCCCNC=O)CC4(C)C)cc3)N2C1=O
• InChI: InChI=1S/C57H75N9O8S2/c1-34(58-6)50(69)62-43-24-27-76-45-29-57(4,5)49(66(45)55(43)74)54(73)64-47-40-15-10-8-13-38(40)21-23-42(47)52(71)61-31-36-18-16-35(17-19-36)30-60-51(70)41-22-20-37-12-7-9-14-39(37)46(41)63-53(72)48-56(2,3)28-44(65(48)33-68)75-26-11-25-59-32-67/h7-10,12-19,32-34,41-49,58H,11,20-31H2,1-6H3,(H,59,67)(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H,64,73)/t34-,41+,42+,43-,44-,45-,46-,47+,48+,49+/m0/s1
• InChIKey: JIZMJDIHWWQHPU-FUWKBUFWSA-N
• XLogP: 4.39
• TPSA: 227.25 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1078.42
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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 167001900) is (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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]4N(C=O)[C@@H](SCCCNC=O)CC4(C)C)cc3)N2C1=O.

What is the InChIKey of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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 JIZMJDIHWWQHPU-FUWKBUFWSA-N. The full InChI is InChI=1S/C57H75N9O8S2/c1-34(58-6)50(69)62-43-24-27-76-45-29-57(4,5)49(66(45)55(43)74)54(73)64-47-40-15-10-8-13-38(40)21-23-42(47)52(71)61-31-36-18-16-35(17-19-36)30-60-51(70)41-22-20-37-12-7-9-14-39(37)46(41)63-53(72)48-56(2,3)28-44(65(48)33-68)75-26-11-25-59-32-67/h7-10,12-19,32-34,41-49,58H,11,20-31H2,1-6H3,(H,59,67)(H,60,70)(H,61,71)(H,62,69)(H,63,72)(H,64,73)/t34-,41+,42+,43-,44-,45-,46-,47+,48+,49+/m0/s1.

What are the key properties of (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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 1078.42 g/mol, XLogP of 4.39, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,7S,9aS)-N-[(1S,2R)-2-[[4-[[[(1R,2R)-1-[[(2S,5S)-5-(3-formamidopropylsulfanyl)-1-formyl-3,3-dimethylpyrrolidine-2-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 167001900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).