(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

C32H44N6O9 — CID 167494925

About (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 167494925) has the molecular formula C32H44N6O9 and a molecular weight of 656.74 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 167494925
• Molecular Formula: C32H44N6O9
• Molecular Weight: 656.74 g/mol
• Exact Mass: 656.32
• IUPAC Name: (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCC1CCN(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C32H44N6O9/c33-19-20-12-15-38(16-13-20)32(47)37-26(18-21-8-9-22-5-1-2-6-23(22)17-21)28(41)34-14-4-3-7-24(29(42)43)35-31(46)36-25(30(44)45)10-11-27(39)40/h1-2,5-6,8-9,17,20,24-26H,3-4,7,10-16,18-19,33H2,(H,34,41)(H,37,47)(H,39,40)(H,42,43)(H,44,45)(H2,35,36,46)/t24-,25-,26-/m0/s1
• InChIKey: KNWZPEHTXPORCM-GSDHBNRESA-N
• XLogP: 1.49
• TPSA: 240.49 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.74
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 167494925) is (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCC1CCN(C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1.

What is the InChIKey of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is KNWZPEHTXPORCM-GSDHBNRESA-N. The full InChI is InChI=1S/C32H44N6O9/c33-19-20-12-15-38(16-13-20)32(47)37-26(18-21-8-9-22-5-1-2-6-23(22)17-21)28(41)34-14-4-3-7-24(29(42)43)35-31(46)36-25(30(44)45)10-11-27(39)40/h1-2,5-6,8-9,17,20,24-26H,3-4,7,10-16,18-19,33H2,(H,34,41)(H,37,47)(H,39,40)(H,42,43)(H,44,45)(H2,35,36,46)/t24-,25-,26-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 656.74 g/mol, XLogP of 1.49, 17 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-5-[[(2S)-2-[[4-(aminomethyl)piperidine-1-carbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 167494925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).