2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C49H67N11O16 — CID 176592315

About 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 176592315) has the molecular formula C49H67N11O16 and a molecular weight of 1066.14 g/mol. Its IUPAC name is 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 176592315
• Molecular Formula: C49H67N11O16
• Molecular Weight: 1066.14 g/mol
• Exact Mass: 1065.48
• IUPAC Name: 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(NNC(=O)CN2CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC2)nc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C49H67N11O16/c61-40(28-57-17-5-18-59(30-43(66)67)23-24-60(31-44(68)69)20-6-19-58(22-21-57)29-42(64)65)56-55-39-14-12-35(27-51-39)45(70)52-38(26-32-10-11-33-7-1-2-8-34(33)25-32)46(71)50-16-4-3-9-36(47(72)73)53-49(76)54-37(48(74)75)13-15-41(62)63/h1-2,7-8,10-12,14,25,27,36-38H,3-6,9,13,15-24,26,28-31H2,(H,50,71)(H,51,55)(H,52,70)(H,56,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,72,73)(H,74,75)(H2,53,54,76)
• InChIKey: PJVBFWHXXHRVCE-UHFFFAOYSA-N
• XLogP: -0.37
• TPSA: 390.11 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.14
LogP ≤ 5	-0.37
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 176592315) is 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CCC(NC(=O)NC(CCCCNC(=O)C(Cc1ccc2ccccc2c1)NC(=O)c1ccc(NNC(=O)CN2CCCN(CC(=O)O)CCN(CC(=O)O)CCCN(CC(=O)O)CC2)nc1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is PJVBFWHXXHRVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N11O16/c61-40(28-57-17-5-18-59(30-43(66)67)23-24-60(31-44(68)69)20-6-19-58(22-21-57)29-42(64)65)56-55-39-14-12-35(27-51-39)45(70)52-38(26-32-10-11-33-7-1-2-8-34(33)25-32)46(71)50-16-4-3-9-36(47(72)73)53-49(76)54-37(48(74)75)13-15-41(62)63/h1-2,7-8,10-12,14,25,27,36-38H,3-6,9,13,15-24,26,28-31H2,(H,50,71)(H,51,55)(H,52,70)(H,56,61)(H,62,63)(H,64,65)(H,66,67)(H,68,69)(H,72,73)(H,74,75)(H2,53,54,76).

What are the key properties of 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?

2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1066.14 g/mol, XLogP of -0.37, 27 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-5-[[3-naphthalen-2-yl-2-[[6-[2-[2-[4,8,11-tris(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetyl]hydrazinyl]pyridine-3-carbonyl]amino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 176592315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).