(2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane

C45H78N6O6S10 — CID 158450317

About (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane

(2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane (PubChem CID 158450317) has the molecular formula C45H78N6O6S10 and a molecular weight of 1119.82 g/mol. Its IUPAC name is (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane.

Molecular Properties

• Compound Name: (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane
• PubChem CID: 158450317
• Molecular Formula: C45H78N6O6S10
• Molecular Weight: 1119.82 g/mol
• Exact Mass: 1118.32
• IUPAC Name: (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane
• SMILES: CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)Cc3ccc(Cc4ccc(CC(=O)[C@H]5N6C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]6CC5(C)C)cc4)cc3)N2C1=O.S.S.S.S.S.S.S.S
• InChI: InChI=1S/C45H62N6O6S2.8H2S/c1-26(46-7)40(54)48-32-17-19-58-36-24-44(3,4)38(50(36)42(32)56)34(52)22-30-13-9-28(10-14-30)21-29-11-15-31(16-12-29)23-35(53)39-45(5,6)25-37-51(39)43(57)33(18-20-59-37)49-41(55)27(2)47-8;;;;;;;;/h9-16,26-27,32-33,36-39,46-47H,17-25H2,1-8H3,(H,48,54)(H,49,55);8*1H2/t26-,27-,32-,33-,36-,37-,38+,39+;;;;;;;;/m0......../s1
• InChIKey: HDXADLZVLIKFDJ-WHNDGFJASA-N
• XLogP: 4.77
• TPSA: 157.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1119.82
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane?

The IUPAC name of (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane (CID 158450317) is (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane.

What is the SMILES notation for (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane?

The canonical SMILES for (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane is CN[C@@H](C)C(=O)N[C@H]1CCS[C@H]2CC(C)(C)[C@@H](C(=O)Cc3ccc(Cc4ccc(CC(=O)[C@H]5N6C(=O)[C@@H](NC(=O)[C@H](C)NC)CCS[C@H]6CC5(C)C)cc4)cc3)N2C1=O.S.S.S.S.S.S.S.S.

What is the InChIKey of (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane?

The InChIKey is HDXADLZVLIKFDJ-WHNDGFJASA-N. The full InChI is InChI=1S/C45H62N6O6S2.8H2S/c1-26(46-7)40(54)48-32-17-19-58-36-24-44(3,4)38(50(36)42(32)56)34(52)22-30-13-9-28(10-14-30)21-29-11-15-31(16-12-29)23-35(53)39-45(5,6)25-37-51(39)43(57)33(18-20-59-37)49-41(55)27(2)47-8;;;;;;;;/h9-16,26-27,32-33,36-39,46-47H,17-25H2,1-8H3,(H,48,54)(H,49,55);8*1H2/t26-,27-,32-,33-,36-,37-,38+,39+;;;;;;;;/m0......../s1.

What are the key properties of (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane?

(2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane has a molecular weight of 1119.82 g/mol, XLogP of 4.77, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(4S,7S,9aS)-7-[2-[4-[[4-[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]phenyl]methyl]phenyl]acetyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]-2-(methylamino)propanamide;sulfane is sourced from PubChem (CID 158450317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).