propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate

C31H32Cl2N4O6 — CID 154559937

About propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate

propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate (PubChem CID 154559937) has the molecular formula C31H32Cl2N4O6 and a molecular weight of 627.53 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate
• PubChem CID: 154559937
• Molecular Formula: C31H32Cl2N4O6
• Molecular Weight: 627.53 g/mol
• Exact Mass: 626.17
• IUPAC Name: propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate
• SMILES: CC(C)OC(=O)[C@H](CC1C=CC(n2c(=O)c3cc(CN(C)C=O)ccc3n(C)c2=O)=CC1)NC(=O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C31H32Cl2N4O6/c1-18(2)43-30(41)25(34-28(39)27-23(32)6-5-7-24(27)33)15-19-8-11-21(12-9-19)37-29(40)22-14-20(16-35(3)17-38)10-13-26(22)36(4)31(37)42/h5-8,10-14,17-19,25H,9,15-16H2,1-4H3,(H,34,39)/t19?,25-/m0/s1
• InChIKey: QZBSIYQHJRMYNR-BIAFCPFJSA-N
• XLogP: 4.15
• TPSA: 119.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.53
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate (CID 154559937) is propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate is CC(C)OC(=O)[C@H](CC1C=CC(n2c(=O)c3cc(CN(C)C=O)ccc3n(C)c2=O)=CC1)NC(=O)c1c(Cl)cccc1Cl.

What is the InChIKey of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?

The InChIKey is QZBSIYQHJRMYNR-BIAFCPFJSA-N. The full InChI is InChI=1S/C31H32Cl2N4O6/c1-18(2)43-30(41)25(34-28(39)27-23(32)6-5-7-24(27)33)15-19-8-11-21(12-9-19)37-29(40)22-14-20(16-35(3)17-38)10-13-26(22)36(4)31(37)42/h5-8,10-14,17-19,25H,9,15-16H2,1-4H3,(H,34,39)/t19?,25-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate?

propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate has a molecular weight of 627.53 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[6-[[formyl(methyl)amino]methyl]-1-methyl-2,4-dioxoquinazolin-3-yl]cyclohexa-2,4-dien-1-yl]propanoate is sourced from PubChem (CID 154559937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).