propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate

C32H34Cl2N4O7 — CID 25134446

About propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate

propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate (PubChem CID 25134446) has the molecular formula C32H34Cl2N4O7 and a molecular weight of 657.55 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate
• PubChem CID: 25134446
• Molecular Formula: C32H34Cl2N4O7
• Molecular Weight: 657.55 g/mol
• Exact Mass: 656.18
• IUPAC Name: propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate
• SMILES: CCOC(=O)Nc1ccc(CN(C)C=O)cc1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC(C)C)cc1
• InChI: InChI=1S/C32H34Cl2N4O7/c1-5-44-32(43)37-26-14-11-21(17-38(4)18-39)15-23(26)29(40)35-22-12-9-20(10-13-22)16-27(31(42)45-19(2)3)36-30(41)28-24(33)7-6-8-25(28)34/h6-15,18-19,27H,5,16-17H2,1-4H3,(H,35,40)(H,36,41)(H,37,43)/t27-/m0/s1
• InChIKey: MQWOFKVAAWJJON-MHZLTWQESA-N
• XLogP: 5.70
• TPSA: 143.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.55
LogP ≤ 5	5.70
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 propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate (CID 25134446) is propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate is CCOC(=O)Nc1ccc(CN(C)C=O)cc1C(=O)Nc1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)OC(C)C)cc1.

What is the InChIKey of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate?

The InChIKey is MQWOFKVAAWJJON-MHZLTWQESA-N. The full InChI is InChI=1S/C32H34Cl2N4O7/c1-5-44-32(43)37-26-14-11-21(17-38(4)18-39)15-23(26)29(40)35-22-12-9-20(10-13-22)16-27(31(42)45-19(2)3)36-30(41)28-24(33)7-6-8-25(28)34/h6-15,18-19,27H,5,16-17H2,1-4H3,(H,35,40)(H,36,41)(H,37,43)/t27-/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate?

propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate has a molecular weight of 657.55 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[4-[[2-(ethoxycarbonylamino)-5-[[formyl(methyl)amino]methyl]benzoyl]amino]phenyl]propanoate is sourced from PubChem (CID 25134446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).