2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C47H54N10O16 — CID 165376899

About 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 165376899) has the molecular formula C47H54N10O16 and a molecular weight of 1015.00 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 165376899
• Molecular Formula: C47H54N10O16
• Molecular Weight: 1015.00 g/mol
• Exact Mass: 1014.37
• IUPAC Name: 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: NNc1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(=O)NCc2ccc(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)cn1
• InChI: InChI=1S/C47H54N10O16/c48-57-35-17-14-30(24-50-35)40(63)52-31(15-18-36(58)59)42(65)56-38(46(71)72)43(66)51-23-25-8-12-28(13-9-25)39(62)53-34(22-26-10-11-27-5-1-2-6-29(27)21-26)41(64)49-20-4-3-7-32(44(67)68)54-47(73)55-33(45(69)70)16-19-37(60)61/h1-2,5-6,8-14,17,21,24,31-34,38H,3-4,7,15-16,18-20,22-23,48H2,(H,49,64)(H,50,57)(H,51,66)(H,52,63)(H,53,62)(H,56,65)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H,71,72)(H2,54,55,73)
• InChIKey: XVHUZQHSOSLCMX-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 424.07 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.00
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 165376899) is 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is NNc1ccc(C(=O)NC(CCC(=O)O)C(=O)NC(C(=O)O)C(=O)NCc2ccc(C(=O)NC(Cc3ccc4ccccc4c3)C(=O)NCCCCC(NC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O)cc2)cn1.

What is the InChIKey of 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is XVHUZQHSOSLCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H54N10O16/c48-57-35-17-14-30(24-50-35)40(63)52-31(15-18-36(58)59)42(65)56-38(46(71)72)43(66)51-23-25-8-12-28(13-9-25)39(62)53-34(22-26-10-11-27-5-1-2-6-29(27)21-26)41(64)49-20-4-3-7-32(44(67)68)54-47(73)55-33(45(69)70)16-19-37(60)61/h1-2,5-6,8-14,17,21,24,31-34,38H,3-4,7,15-16,18-20,22-23,48H2,(H,49,64)(H,50,57)(H,51,66)(H,52,63)(H,53,62)(H,56,65)(H,58,59)(H,60,61)(H,67,68)(H,69,70)(H,71,72)(H2,54,55,73).

What are the key properties of 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1015.00 g/mol, XLogP of 0.07, 29 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[2-[[4-[[[2-carboxy-2-[[4-carboxy-2-[(6-hydrazinylpyridine-3-carbonyl)amino]butanoyl]amino]acetyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 165376899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).