2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

C29H31BrClN5O4 — CID 155453074

About 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 155453074) has the molecular formula C29H31BrClN5O4 and a molecular weight of 628.96 g/mol. Its IUPAC name is 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 155453074
• Molecular Formula: C29H31BrClN5O4
• Molecular Weight: 628.96 g/mol
• Exact Mass: 627.12
• IUPAC Name: 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: Cc1c(Br)cc2c(c1Cl)-n1c(C)cnc1[C@H](CCC(=O)OC(C)(C)NC(=O)OC1CCC1)N=C2c1ccccn1
• InChI: InChI=1S/C29H31BrClN5O4/c1-16-15-33-27-22(11-12-23(37)40-29(3,4)35-28(38)39-18-8-7-9-18)34-25(21-10-5-6-13-32-21)19-14-20(30)17(2)24(31)26(19)36(16)27/h5-6,10,13-15,18,22H,7-9,11-12H2,1-4H3,(H,35,38)/t22-/m0/s1
• InChIKey: CZCKKJFKIUMPRA-QFIPXVFZSA-N
• XLogP: 6.53
• TPSA: 107.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.96
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (CID 155453074) is 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is Cc1c(Br)cc2c(c1Cl)-n1c(C)cnc1[C@H](CCC(=O)OC(C)(C)NC(=O)OC1CCC1)N=C2c1ccccn1.

What is the InChIKey of 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is CZCKKJFKIUMPRA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H31BrClN5O4/c1-16-15-33-27-22(11-12-23(37)40-29(3,4)35-28(38)39-18-8-7-9-18)34-25(21-10-5-6-13-32-21)19-14-20(30)17(2)24(31)26(19)36(16)27/h5-6,10,13-15,18,22H,7-9,11-12H2,1-4H3,(H,35,38)/t22-/m0/s1.

What are the key properties of 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 628.96 g/mol, XLogP of 6.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(cyclobutyloxycarbonylamino)propan-2-yl 3-[(4S)-8-bromo-10-chloro-1,9-dimethyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 155453074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).