tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate

C29H42N4O4S2 — CID 174164300

About tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate (PubChem CID 174164300) has the molecular formula C29H42N4O4S2 and a molecular weight of 574.81 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate
• PubChem CID: 174164300
• Molecular Formula: C29H42N4O4S2
• Molecular Weight: 574.81 g/mol
• Exact Mass: 574.26
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@H]([C@](C)(O)n3ccc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H42N4O4S2/c1-18(31(8)26(35)37-27(2,3)4)23(38)30-20-14-16-39-22-17-28(5,6)25(33(22)24(20)34)29(7,36)32-15-13-19-11-9-10-12-21(19)32/h9-13,15,18,20,22,25,36H,14,16-17H2,1-8H3,(H,30,38)/t18-,20-,22-,25+,29-/m0/s1
• InChIKey: ZTNCEHIEAOGWMJ-JDWUDQRVSA-N
• XLogP: 4.94
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	574.81
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate (CID 174164300) is tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate is C[C@@H](C(=S)N[C@H]1CCS[C@H]2CC(C)(C)[C@H]([C@](C)(O)n3ccc4ccccc43)N2C1=O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate?

The InChIKey is ZTNCEHIEAOGWMJ-JDWUDQRVSA-N. The full InChI is InChI=1S/C29H42N4O4S2/c1-18(31(8)26(35)37-27(2,3)4)23(38)30-20-14-16-39-22-17-28(5,6)25(33(22)24(20)34)29(7,36)32-15-13-19-11-9-10-12-21(19)32/h9-13,15,18,20,22,25,36H,14,16-17H2,1-8H3,(H,30,38)/t18-,20-,22-,25+,29-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate has a molecular weight of 574.81 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(4S,7R,9aS)-7-[(1S)-1-hydroxy-1-indol-1-ylethyl]-8,8-dimethyl-5-oxo-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-sulfanylidenepropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 174164300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).