3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid

C43H51N9O17S2 — CID 137181470

About 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid

3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid (PubChem CID 137181470) has the molecular formula C43H51N9O17S2 and a molecular weight of 1030.06 g/mol. Its IUPAC name is 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid.

Molecular Properties

• Compound Name: 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid
• PubChem CID: 137181470
• Molecular Formula: C43H51N9O17S2
• Molecular Weight: 1030.06 g/mol
• Exact Mass: 1029.28
• IUPAC Name: 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid
• SMILES: C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)OCCSSCCC(=O)NC(CC(=O)O)C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CN)C(=O)O)C(=O)O)cc1
• InChI: InChI=1S/C43H51N9O17S2/c1-2-12-52(21-22-3-8-27-25(16-22)39(63)51-43(45)50-27)24-6-4-23(5-7-24)37(61)47-28(41(65)66)9-10-36(60)69-13-15-71-70-14-11-32(53)46-29(18-34(56)57)26(17-33(54)55)38(62)48-30(19-35(58)59)40(64)49-31(20-44)42(67)68/h1,3-8,16,26,28-31H,9-15,17-21,44H2,(H,46,53)(H,47,61)(H,48,62)(H,49,64)(H,54,55)(H,56,57)(H,58,59)(H,65,66)(H,67,68)(H3,45,50,51,63)
• InChIKey: XFVKLLIUJYHYMA-UHFFFAOYSA-N
• XLogP: -1.04
• TPSA: 430.23 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 31
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1030.06
LogP ≤ 5	-1.04
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid?

The IUPAC name of 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid (CID 137181470) is 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid.

What is the SMILES notation for 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid?

The canonical SMILES for 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid is C#CCN(Cc1ccc2nc(N)[nH]c(=O)c2c1)c1ccc(C(=O)NC(CCC(=O)OCCSSCCC(=O)NC(CC(=O)O)C(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CN)C(=O)O)C(=O)O)cc1.

What is the InChIKey of 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid?

The InChIKey is XFVKLLIUJYHYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H51N9O17S2/c1-2-12-52(21-22-3-8-27-25(16-22)39(63)51-43(45)50-27)24-6-4-23(5-7-24)37(61)47-28(41(65)66)9-10-36(60)69-13-15-71-70-14-11-32(53)46-29(18-34(56)57)26(17-33(54)55)38(62)48-30(19-35(58)59)40(64)49-31(20-44)42(67)68/h1,3-8,16,26,28-31H,9-15,17-21,44H2,(H,46,53)(H,47,61)(H,48,62)(H,49,64)(H,54,55)(H,56,57)(H,58,59)(H,65,66)(H,67,68)(H3,45,50,51,63).

What are the key properties of 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid?

3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid has a molecular weight of 1030.06 g/mol, XLogP of -1.04, 31 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-[(2-amino-1-carboxyethyl)amino]-3-carboxy-1-oxopropan-2-yl]carbamoyl]-4-[3-[2-[4-[[4-[(2-amino-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzoyl]amino]-4-carboxybutanoyl]oxyethyldisulfanyl]propanoylamino]hexanedioic acid is sourced from PubChem (CID 137181470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).