3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid

C49H63N9O16 — CID 167642301

About 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid

3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid (PubChem CID 167642301) has the molecular formula C49H63N9O16 and a molecular weight of 1034.09 g/mol. Its IUPAC name is 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid.

Molecular Properties

• Compound Name: 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid
• PubChem CID: 167642301
• Molecular Formula: C49H63N9O16
• Molecular Weight: 1034.09 g/mol
• Exact Mass: 1033.44
• IUPAC Name: 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid
• SMILES: NNc1ccc(C(=O)NC(CCC(=O)O)C(=O)CC(CC(=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/C49H63N9O16/c50-58-39-17-14-32(26-52-39)45(68)54-34(15-18-40(60)61)38(59)23-33(24-42(64)65)43(66)53-25-27-8-12-30(13-9-27)44(67)55-37(22-28-10-11-29-5-1-2-6-31(29)21-28)46(69)51-20-4-3-7-35(47(70)71)56-49(74)57-36(48(72)73)16-19-41(62)63/h1-2,5-6,10-11,14,17,21,26-27,30,33-37H,3-4,7-9,12-13,15-16,18-20,22-25,50H2,(H,51,69)(H,52,58)(H,53,66)(H,54,68)(H,55,67)(H,60,61)(H,62,63)(H,64,65)(H,70,71)(H,72,73)(H2,56,57,74)
• InChIKey: IFDRQIWAKQMYPS-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 412.04 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.09
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid?

The IUPAC name of 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid (CID 167642301) is 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid.

What is the SMILES notation for 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid?

The canonical SMILES for 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid is NNc1ccc(C(=O)NC(CCC(=O)O)C(=O)CC(CC(=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 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid?

The InChIKey is IFDRQIWAKQMYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H63N9O16/c50-58-39-17-14-32(26-52-39)45(68)54-34(15-18-40(60)61)38(59)23-33(24-42(64)65)43(66)53-25-27-8-12-30(13-9-27)44(67)55-37(22-28-10-11-29-5-1-2-6-31(29)21-28)46(69)51-20-4-3-7-35(47(70)71)56-49(74)57-36(48(72)73)16-19-41(62)63/h1-2,5-6,10-11,14,17,21,26-27,30,33-37H,3-4,7-9,12-13,15-16,18-20,22-25,50H2,(H,51,69)(H,52,58)(H,53,66)(H,54,68)(H,55,67)(H,60,61)(H,62,63)(H,64,65)(H,70,71)(H,72,73)(H2,56,57,74).

What are the key properties of 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid?

3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid has a molecular weight of 1034.09 g/mol, XLogP of 1.54, 31 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[[1-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]cyclohexyl]methylcarbamoyl]-6-[(6-hydrazinylpyridine-3-carbonyl)amino]-5-oxononanedioic acid is sourced from PubChem (CID 167642301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).