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

C33H45N5O9 — CID 165381838

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

(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (PubChem CID 165381838) has the molecular formula C33H45N5O9 and a molecular weight of 655.75 g/mol. Its IUPAC name is (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 165381838
• Molecular Formula: C33H45N5O9
• Molecular Weight: 655.75 g/mol
• Exact Mass: 655.32
• IUPAC Name: (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
• SMILES: NCC1CCC(C(=O)NC(Cc2ccc3ccccc3c2)C(=O)NCCCC[C@@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)CC1
• InChI: InChI=1S/C33H45N5O9/c34-19-20-8-12-23(13-9-20)29(41)36-27(18-21-10-11-22-5-1-2-6-24(22)17-21)30(42)35-16-4-3-7-25(31(43)44)37-33(47)38-26(32(45)46)14-15-28(39)40/h1-2,5-6,10-11,17,20,23,25-27H,3-4,7-9,12-16,18-19,34H2,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H2,37,38,47)/t20?,23?,25-,26+,27?/m1/s1
• InChIKey: JHWCOTSIOATVKA-ACPFFUGHSA-N
• XLogP: 1.99
• TPSA: 237.25 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.75
LogP ≤ 5	1.99
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-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid (CID 165381838) is (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid.

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

The canonical SMILES for (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is NCC1CCC(C(=O)NC(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-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid?

The InChIKey is JHWCOTSIOATVKA-ACPFFUGHSA-N. The full InChI is InChI=1S/C33H45N5O9/c34-19-20-8-12-23(13-9-20)29(41)36-27(18-21-10-11-22-5-1-2-6-24(22)17-21)30(42)35-16-4-3-7-25(31(43)44)37-33(47)38-26(32(45)46)14-15-28(39)40/h1-2,5-6,10-11,17,20,23,25-27H,3-4,7-9,12-16,18-19,34H2,(H,35,42)(H,36,41)(H,39,40)(H,43,44)(H,45,46)(H2,37,38,47)/t20?,23?,25-,26+,27?/m1/s1.

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

(2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid has a molecular weight of 655.75 g/mol, XLogP of 1.99, 18 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1R)-5-[[2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 165381838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).