4-acetamido-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

C31H28ClN5O6 — CID 59976298

About 4-acetamido-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-acetamido-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 59976298) has the molecular formula C31H28ClN5O6 and a molecular weight of 602.05 g/mol. Its IUPAC name is 4-acetamido-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-acetamido-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: 59976298
• Molecular Formula: C31H28ClN5O6
• Molecular Weight: 602.05 g/mol
• Exact Mass: 601.17
• IUPAC Name: 4-acetamido-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(NC(C)=O)c(Cl)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H28ClN5O6/c1-18(39)14-22(17-38)34-27(41)16-37-26-11-7-6-10-23(26)28(20-8-4-3-5-9-20)35-29(31(37)43)36-30(42)21-12-13-25(24(32)15-21)33-19(2)40/h3-13,15,17,22,29H,14,16H2,1-2H3,(H,33,40)(H,34,41)(H,36,42)/t22-,29?/m0/s1
• InChIKey: VMPUXRFWAMJQOX-RBQQCVMASA-N
• XLogP: 2.90
• TPSA: 154.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.05
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-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-acetamido-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 59976298) is 4-acetamido-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-acetamido-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-acetamido-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(NC(C)=O)c(Cl)c2)N=C(c2ccccc2)c2ccccc21.

What is the InChIKey of 4-acetamido-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 VMPUXRFWAMJQOX-RBQQCVMASA-N. The full InChI is InChI=1S/C31H28ClN5O6/c1-18(39)14-22(17-38)34-27(41)16-37-26-11-7-6-10-23(26)28(20-8-4-3-5-9-20)35-29(31(37)43)36-30(42)21-12-13-25(24(32)15-21)33-19(2)40/h3-13,15,17,22,29H,14,16H2,1-2H3,(H,33,40)(H,34,41)(H,36,42)/t22-,29?/m0/s1.

What are the key properties of 4-acetamido-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-acetamido-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 602.05 g/mol, XLogP of 2.90, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-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 59976298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).