4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide

C29H26ClN5O5 — CID 59976269

About 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide

4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide (PubChem CID 59976269) has the molecular formula C29H26ClN5O5 and a molecular weight of 560.01 g/mol. Its IUPAC name is 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide.

Molecular Properties

• Compound Name: 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
• PubChem CID: 59976269
• Molecular Formula: C29H26ClN5O5
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.16
• IUPAC Name: 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide
• SMILES: CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NC(=O)c2ccc(N)c(Cl)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H26ClN5O5/c1-17(37)13-20(16-36)32-25(38)15-35-24-10-6-5-9-21(24)26(18-7-3-2-4-8-18)33-27(29(35)40)34-28(39)19-11-12-23(31)22(30)14-19/h2-12,14,16,20,27H,13,15,31H2,1H3,(H,32,38)(H,34,39)/t20-,27?/m0/s1
• InChIKey: CXFHRXYGXLDJJR-SVQMELKDSA-N
• XLogP: 2.53
• TPSA: 151.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide?

The IUPAC name of 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide (CID 59976269) is 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide.

What is the SMILES notation for 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide?

The canonical SMILES for 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide is CC(=O)C[C@@H](C=O)NC(=O)CN1C(=O)C(NC(=O)c2ccc(N)c(Cl)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide?

The InChIKey is CXFHRXYGXLDJJR-SVQMELKDSA-N. The full InChI is InChI=1S/C29H26ClN5O5/c1-17(37)13-20(16-36)32-25(38)15-35-24-10-6-5-9-21(24)26(18-7-3-2-4-8-18)33-27(29(35)40)34-28(39)19-11-12-23(31)22(30)14-19/h2-12,14,16,20,27H,13,15,31H2,1H3,(H,32,38)(H,34,39)/t20-,27?/m0/s1.

What are the key properties of 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide?

4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide has a molecular weight of 560.01 g/mol, XLogP of 2.53, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-3-chloro-N-[1-[2-[[(2S)-1,4-dioxopentan-2-yl]amino]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]benzamide is sourced from PubChem (CID 59976269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).