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

C27H36N4O6S — CID 146596791

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

[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (PubChem CID 146596791) has the molecular formula C27H36N4O6S and a molecular weight of 544.67 g/mol. Its IUPAC name is [(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• PubChem CID: 146596791
• Molecular Formula: C27H36N4O6S
• Molecular Weight: 544.67 g/mol
• Exact Mass: 544.24
• IUPAC Name: [(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid
• SMILES: C#CCOC[C@@H](NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)O)CCS[C@H]2CC1(C)C)c1ccccc1
• InChI: InChI=1S/C27H36N4O6S/c1-6-13-37-16-20(18-10-8-7-9-11-18)29-24(33)22-27(3,4)15-21-31(22)25(34)19(12-14-38-21)28-23(32)17(2)30(5)26(35)36/h1,7-11,17,19-22H,12-16H2,2-5H3,(H,28,32)(H,29,33)(H,35,36)/t17-,19-,20+,21-,22+/m0/s1
• InChIKey: GEFSRSARSDNUEO-TXZRGUEPSA-N
• XLogP: 2.07
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.67
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 146596791) is [(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid.

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

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

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

The InChIKey is GEFSRSARSDNUEO-TXZRGUEPSA-N. The full InChI is InChI=1S/C27H36N4O6S/c1-6-13-37-16-20(18-10-8-7-9-11-18)29-24(33)22-27(3,4)15-21-31(22)25(34)19(12-14-38-21)28-23(32)17(2)30(5)26(35)36/h1,7-11,17,19-22H,12-16H2,2-5H3,(H,28,32)(H,29,33)(H,35,36)/t17-,19-,20+,21-,22+/m0/s1.

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

[(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid has a molecular weight of 544.67 g/mol, XLogP of 2.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S)-1-phenyl-2-prop-2-ynoxyethyl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 146596791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).