tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate

C32H44N4O6S — CID 155416054

About tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate (PubChem CID 155416054) has the molecular formula C32H44N4O6S and a molecular weight of 612.79 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate
• PubChem CID: 155416054
• Molecular Formula: C32H44N4O6S
• Molecular Weight: 612.79 g/mol
• Exact Mass: 612.30
• IUPAC Name: tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate
• SMILES: C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)C1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]2CC1(C)C
• InChI: InChI=1S/C32H44N4O6S/c1-9-15-41-23-17-20-12-10-11-13-21(20)25(23)34-28(38)26-32(6,7)18-24-36(26)29(39)22(14-16-43-24)33-27(37)19(2)35(8)30(40)42-31(3,4)5/h1,10-13,19,22-26H,14-18H2,2-8H3,(H,33,37)(H,34,38)/t19-,22-,23+,24-,25-,26?/m0/s1
• InChIKey: FPVDGDNWTDQKHC-CKZLUOTASA-N
• XLogP: 3.25
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
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 tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate (CID 155416054) is tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate is C#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)C1N2C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)CCS[C@H]2CC1(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate?

The InChIKey is FPVDGDNWTDQKHC-CKZLUOTASA-N. The full InChI is InChI=1S/C32H44N4O6S/c1-9-15-41-23-17-20-12-10-11-13-21(20)25(23)34-28(38)26-32(6,7)18-24-36(26)29(39)22(14-16-43-24)33-27(37)19(2)35(8)30(40)42-31(3,4)5/h1,10-13,19,22-26H,14-18H2,2-8H3,(H,33,37)(H,34,38)/t19-,22-,23+,24-,25-,26?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(4S,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate has a molecular weight of 612.79 g/mol, XLogP of 3.25, 7 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,9aS)-8,8-dimethyl-5-oxo-7-[[(1S,2R)-2-prop-2-ynoxy-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]-N-methylcarbamate is sourced from PubChem (CID 155416054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).