[1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate

C27H35N5O6S — CID 146597253

About [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate

[1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate (PubChem CID 146597253) has the molecular formula C27H35N5O6S and a molecular weight of 557.67 g/mol. Its IUPAC name is [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

Molecular Properties

• Compound Name: [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• PubChem CID: 146597253
• Molecular Formula: C27H35N5O6S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.23
• IUPAC Name: [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate
• SMILES: C#CCNC(=O)C(NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)C(C)OC(=O)NC)CCS[C@H]2CC1(C)C)c1ccccc1
• InChI: InChI=1S/C27H35N5O6S/c1-6-13-29-23(34)20(17-10-8-7-9-11-17)31-24(35)21-27(3,4)15-19-32(21)25(36)18(12-14-39-19)30-22(33)16(2)38-26(37)28-5/h1,7-11,16,18-21H,12-15H2,2-5H3,(H,28,37)(H,29,34)(H,30,33)(H,31,35)/t16?,18-,19-,20?,21+/m0/s1
• InChIKey: JYQSGRMUMVXTFS-BVPMPBNFSA-N
• XLogP: 0.91
• TPSA: 145.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The IUPAC name of [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate (CID 146597253) is [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate.

What is the SMILES notation for [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The canonical SMILES for [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate is C#CCNC(=O)C(NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)C(C)OC(=O)NC)CCS[C@H]2CC1(C)C)c1ccccc1.

What is the InChIKey of [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

The InChIKey is JYQSGRMUMVXTFS-BVPMPBNFSA-N. The full InChI is InChI=1S/C27H35N5O6S/c1-6-13-29-23(34)20(17-10-8-7-9-11-17)31-24(35)21-27(3,4)15-19-32(21)25(36)18(12-14-39-19)30-22(33)16(2)38-26(37)28-5/h1,7-11,16,18-21H,12-15H2,2-5H3,(H,28,37)(H,29,34)(H,30,33)(H,31,35)/t16?,18-,19-,20?,21+/m0/s1.

What are the key properties of [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate?

[1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate has a molecular weight of 557.67 g/mol, XLogP of 0.91, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[2-oxo-1-phenyl-2-(prop-2-ynylamino)ethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl] N-methylcarbamate is sourced from PubChem (CID 146597253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).