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

C28H38N4O6S — CID 146597086

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

[1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 146597086) has the molecular formula C28H38N4O6S and a molecular weight of 558.70 g/mol. Its IUPAC name is [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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: [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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: 146597086
• Molecular Formula: C28H38N4O6S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.25
• IUPAC Name: [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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=CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)CCS[C@H]2CC1(C)C
• InChI: InChI=1S/C28H38N4O6S/c1-6-12-38-20-14-17-9-7-8-10-18(17)22(20)30-25(34)23-28(3,4)15-21-32(23)26(35)19(11-13-39-21)29-24(33)16(2)31(5)27(36)37/h6-10,16,19-23H,1,11-15H2,2-5H3,(H,29,33)(H,30,34)(H,36,37)/t16?,19-,20+,21-,22-,23+/m0/s1
• InChIKey: BZZZQASWEMBXHC-OSAYLVQXSA-N
• XLogP: 2.54
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]carbamoyl]-2,3,4,7,9,9a-hexahydropyrrolo[2,1-b][1,3]thiazepin-4-yl]amino]-1-oxopropan-2-yl]-methylcarbamic acid (CID 146597086) is [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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=CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@H]1N2C(=O)[C@@H](NC(=O)C(C)N(C)C(=O)O)CCS[C@H]2CC1(C)C.

What is the InChIKey of [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 BZZZQASWEMBXHC-OSAYLVQXSA-N. The full InChI is InChI=1S/C28H38N4O6S/c1-6-12-38-20-14-17-9-7-8-10-18(17)22(20)30-25(34)23-28(3,4)15-21-32(23)26(35)19(11-13-39-21)29-24(33)16(2)31(5)27(36)37/h6-10,16,19-23H,1,11-15H2,2-5H3,(H,29,33)(H,30,34)(H,36,37)/t16?,19-,20+,21-,22-,23+/m0/s1.

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

[1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 558.70 g/mol, XLogP of 2.54, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(4S,7S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-enoxy-2,3-dihydro-1H-inden-1-yl]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 146597086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).