methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate

C37H57Cl2N5O9 — CID 18603142

About methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate

methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate (PubChem CID 18603142) has the molecular formula C37H57Cl2N5O9 and a molecular weight of 786.79 g/mol. Its IUPAC name is methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
• PubChem CID: 18603142
• Molecular Formula: C37H57Cl2N5O9
• Molecular Weight: 786.79 g/mol
• Exact Mass: 785.35
• IUPAC Name: methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate
• SMILES: CCOC(OCC)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Cl)cc1Cl)NC(=O)CCC(=O)OC)C(C)C)C(C)C
• InChI: InChI=1S/C37H57Cl2N5O9/c1-8-52-37(53-9-2)32(23(5)6)43-35(49)28-14-12-20-44(28)36(50)31(22(3)4)42-34(48)27(41-29(45)17-18-30(46)51-7)13-10-11-19-40-33(47)25-16-15-24(38)21-26(25)39/h15-16,21-23,27-28,31-32,37H,8-14,17-20H2,1-7H3,(H,40,47)(H,41,45)(H,42,48)(H,43,49)/t27-,28-,31-,32-/m0/s1
• InChIKey: ONYPFGPLSHEQKA-KOUWNTBJSA-N
• XLogP: 4.00
• TPSA: 181.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.79
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The IUPAC name of methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate (CID 18603142) is methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The canonical SMILES for methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate is CCOC(OCC)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)c1ccc(Cl)cc1Cl)NC(=O)CCC(=O)OC)C(C)C)C(C)C.

What is the InChIKey of methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

The InChIKey is ONYPFGPLSHEQKA-KOUWNTBJSA-N. The full InChI is InChI=1S/C37H57Cl2N5O9/c1-8-52-37(53-9-2)32(23(5)6)43-35(49)28-14-12-20-44(28)36(50)31(22(3)4)42-34(48)27(41-29(45)17-18-30(46)51-7)13-10-11-19-40-33(47)25-16-15-24(38)21-26(25)39/h15-16,21-23,27-28,31-32,37H,8-14,17-20H2,1-7H3,(H,40,47)(H,41,45)(H,42,48)(H,43,49)/t27-,28-,31-,32-/m0/s1.

What are the key properties of methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate?

methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate has a molecular weight of 786.79 g/mol, XLogP of 4.00, 22 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(2S)-6-[(2,4-dichlorobenzoyl)amino]-1-[[(2S)-1-[(2S)-2-[[(2S)-1,1-diethoxy-3-methylbutan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoate is sourced from PubChem (CID 18603142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).