Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate

C₃₄H₄₂Cl₂N₆O₅S — CID 155768161

About Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate

Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate (PubChem CID 155768161) has the molecular formula C₃₄H₄₂Cl₂N₆O₅S and a molecular weight of 717.72 g/mol. Its IUPAC name is tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
• PubChem CID: 155768161
• Molecular Formula: C₃₄H₄₂Cl₂N₆O₅S
• Molecular Weight: 717.72 g/mol
• Exact Mass: 716.23
• IUPAC Name: tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N(C(CCc3nsc(=O)[nH]3)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1
• InChI: InChI=1S/C34H42Cl2N6O5S/c1-34(2,3)47-32(45)38-23-18-28-31(44)41(16-15-24(42(28)20-23)11-9-21-7-5-4-6-8-21)27(13-14-29-39-33(46)48-40-29)30(43)37-19-22-10-12-25(35)26(36)17-22/h4-8,10,12,17,23-24,27-28H,9,11,13-16,18-20H2,1-3H3,(H,37,43)(H,38,45)(H,39,40,46)/t23-,24?,27?,28+/m1/s1
• InChIKey: FNEHLDQQSZTQAD-MMPZPBDWSA-N
• XLogP: 4.96
• TPSA: 136.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.72
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate?

The IUPAC name of Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate (CID 155768161) is tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate.

What is the SMILES notation for Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate?

The canonical SMILES for Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C(=O)N(C(CCc3nsc(=O)[nH]3)C(=O)NCc3ccc(Cl)c(Cl)c3)CCC(CCc3ccccc3)N2C1.

What is the InChIKey of Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate?

The InChIKey is FNEHLDQQSZTQAD-MMPZPBDWSA-N. The full InChI is InChI=1S/C34H42Cl2N6O5S/c1-34(2,3)47-32(45)38-23-18-28-31(44)41(16-15-24(42(28)20-23)11-9-21-7-5-4-6-8-21)27(13-14-29-39-33(46)48-40-29)30(43)37-19-22-10-12-25(35)26(36)17-22/h4-8,10,12,17,23-24,27-28H,9,11,13-16,18-20H2,1-3H3,(H,37,43)(H,38,45)(H,39,40,46)/t23-,24?,27?,28+/m1/s1.

What are the key properties of Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate?

Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate has a molecular weight of 717.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(8R,9aS)-2-[(2R)-1-[(3,4-dichlorophenyl)methylamino]-1-oxo-4-(5-oxo-4H-1,2,4-thiadiazol-3-yl)butan-2-yl]-1-oxo-5-(2-phenylethyl)-4,5,7,8,9,9a-hexahydro-3H-pyrrolo[1,2-a][1,4]diazepin-8-yl]carbamate is sourced from PubChem (CID 155768161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155768161 — identifiers, structure, computed properties (public domain)

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