4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C43H63N7O15 — CID 23521017

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 23521017) has the molecular formula C43H63N7O15 and a molecular weight of 918.01 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 23521017
• Molecular Formula: C43H63N7O15
• Molecular Weight: 918.01 g/mol
• Exact Mass: 917.44
• IUPAC Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CCCC(NC(=O)C1CC(Cc2ccc(OC)cc2)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O
• InChI: InChI=1S/C43H63N7O15/c1-8-9-28(37(58)42(63)44-20-34(56)57)46-40(61)31-19-26(18-25-10-12-27(65-7)13-11-25)21-50(31)43(64)36(23(4)5)49-41(62)35(22(2)3)48-39(60)30(15-17-33(54)55)47-38(59)29(45-24(6)51)14-16-32(52)53/h10-13,22-23,26,28-31,35-36H,8-9,14-21H2,1-7H3,(H,44,63)(H,45,51)(H,46,61)(H,47,59)(H,48,60)(H,49,62)(H,52,53)(H,54,55)(H,56,57)
• InChIKey: ZZYCIAAIJQIIPE-UHFFFAOYSA-N
• XLogP: -0.49
• TPSA: 333.11 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.01
LogP ≤ 5	-0.49
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 23521017) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CCCC(NC(=O)C1CC(Cc2ccc(OC)cc2)CN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(C)=O)C(C)C)C(C)C)C(=O)C(=O)NCC(=O)O.

What is the InChIKey of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is ZZYCIAAIJQIIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H63N7O15/c1-8-9-28(37(58)42(63)44-20-34(56)57)46-40(61)31-19-26(18-25-10-12-27(65-7)13-11-25)21-50(31)43(64)36(23(4)5)49-41(62)35(22(2)3)48-39(60)30(15-17-33(54)55)47-38(59)29(45-24(6)51)14-16-32(52)53/h10-13,22-23,26,28-31,35-36H,8-9,14-21H2,1-7H3,(H,44,63)(H,45,51)(H,46,61)(H,47,59)(H,48,60)(H,49,62)(H,52,53)(H,54,55)(H,56,57).

What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 918.01 g/mol, XLogP of -0.49, 27 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 23521017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).