(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid

C34H47N5O9 — CID 138713370

About (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138713370) has the molecular formula C34H47N5O9 and a molecular weight of 669.78 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 138713370
• Molecular Formula: C34H47N5O9
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.34
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCNCC1CCC(C(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2ccc3ccccc3c2)CC1
• InChI: InChI=1S/C34H47N5O9/c1-2-35-20-21-10-12-23(13-11-21)30(42)39-29(25-15-14-22-7-3-4-8-24(22)19-25)31(43)36-18-6-5-9-26(32(44)45)37-34(48)38-27(33(46)47)16-17-28(40)41/h3-4,7-8,14-15,19,21,23,26-27,29,35H,2,5-6,9-13,16-18,20H2,1H3,(H,36,43)(H,39,42)(H,40,41)(H,44,45)(H,46,47)(H2,37,38,48)/t21?,23?,26-,27-,29-/m0/s1
• InChIKey: HIWYBCJIVQLWBC-QLSCWIHLSA-N
• XLogP: 2.77
• TPSA: 223.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	2.77
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)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 138713370) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid is CCNCC1CCC(C(=O)N[C@H](C(=O)NCCCC[C@H](NC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)c2ccc3ccccc3c2)CC1.

What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is HIWYBCJIVQLWBC-QLSCWIHLSA-N. The full InChI is InChI=1S/C34H47N5O9/c1-2-35-20-21-10-12-23(13-11-21)30(42)39-29(25-15-14-22-7-3-4-8-24(22)19-25)31(43)36-18-6-5-9-26(32(44)45)37-34(48)38-27(33(46)47)16-17-28(40)41/h3-4,7-8,14-15,19,21,23,26-27,29,35H,2,5-6,9-13,16-18,20H2,1H3,(H,36,43)(H,39,42)(H,40,41)(H,44,45)(H,46,47)(H2,37,38,48)/t21?,23?,26-,27-,29-/m0/s1.

What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 669.78 g/mol, XLogP of 2.77, 19 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-(ethylaminomethyl)cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138713370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).