4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)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

C42H61N9O15 — CID 23521025

About 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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 23521025) has the molecular formula C42H61N9O15 and a molecular weight of 932.00 g/mol. Its IUPAC name is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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: 23521025
• Molecular Formula: C42H61N9O15
• Molecular Weight: 932.00 g/mol
• Exact Mass: 931.43
• IUPAC Name: 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)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(NC(=O)Nc2ccccc2)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/C42H61N9O15/c1-7-11-26(35(59)40(64)43-19-32(57)58)47-38(62)29-18-25(46-42(66)45-24-12-9-8-10-13-24)20-51(29)41(65)34(22(4)5)50-39(63)33(21(2)3)49-37(61)28(15-17-31(55)56)48-36(60)27(44-23(6)52)14-16-30(53)54/h8-10,12-13,21-22,25-29,33-34H,7,11,14-20H2,1-6H3,(H,43,64)(H,44,52)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,53,54)(H,55,56)(H,57,58)(H2,45,46,66)
• InChIKey: CWWLOXLMFOCEOT-UHFFFAOYSA-N
• XLogP: -1.17
• TPSA: 365.01 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	932.00
LogP ≤ 5	-1.17
H-Bond Donors ≤ 5	11
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-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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 23521025) is 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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(NC(=O)Nc2ccccc2)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-(phenylcarbamoylamino)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 CWWLOXLMFOCEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H61N9O15/c1-7-11-26(35(59)40(64)43-19-32(57)58)47-38(62)29-18-25(46-42(66)45-24-12-9-8-10-13-24)20-51(29)41(65)34(22(4)5)50-39(63)33(21(2)3)49-37(61)28(15-17-31(55)56)48-36(60)27(44-23(6)52)14-16-30(53)54/h8-10,12-13,21-22,25-29,33-34H,7,11,14-20H2,1-6H3,(H,43,64)(H,44,52)(H,47,62)(H,48,60)(H,49,61)(H,50,63)(H,53,54)(H,55,56)(H,57,58)(H2,45,46,66).

What are the key properties of 4-acetamido-5-[[4-carboxy-1-[[1-[[1-[2-[[1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]-4-(phenylcarbamoylamino)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-(phenylcarbamoylamino)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 932.00 g/mol, XLogP of -1.17, 26 rotatable bonds, 11 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-(phenylcarbamoylamino)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 23521025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).