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

C37H53N5O9 — CID 138714022

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

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 138714022) has the molecular formula C37H53N5O9 and a molecular weight of 711.86 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• PubChem CID: 138714022
• Molecular Formula: C37H53N5O9
• Molecular Weight: 711.86 g/mol
• Exact Mass: 711.38
• IUPAC Name: (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid
• SMILES: CCC(C)(C)NCC1CCC(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/C37H53N5O9/c1-4-37(2,3)39-22-23-12-14-25(15-13-23)32(45)42-31(27-17-16-24-9-5-6-10-26(24)21-27)33(46)38-20-8-7-11-28(34(47)48)40-36(51)41-29(35(49)50)18-19-30(43)44/h5-6,9-10,16-17,21,23,25,28-29,31,39H,4,7-8,11-15,18-20,22H2,1-3H3,(H,38,46)(H,42,45)(H,43,44)(H,47,48)(H,49,50)(H2,40,41,51)/t23?,25?,28-,29-,31-/m0/s1
• InChIKey: LNQQZNKEBTZEHA-PCWWBJFBSA-N
• XLogP: 3.94
• TPSA: 223.26 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.86
LogP ≤ 5	3.94
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-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 138714022) is (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]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-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid is CCC(C)(C)NCC1CCC(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-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid?

The InChIKey is LNQQZNKEBTZEHA-PCWWBJFBSA-N. The full InChI is InChI=1S/C37H53N5O9/c1-4-37(2,3)39-22-23-12-14-25(15-13-23)32(45)42-31(27-17-16-24-9-5-6-10-26(24)21-27)33(46)38-20-8-7-11-28(34(47)48)40-36(51)41-29(35(49)50)18-19-30(43)44/h5-6,9-10,16-17,21,23,25,28-29,31,39H,4,7-8,11-15,18-20,22H2,1-3H3,(H,38,46)(H,42,45)(H,43,44)(H,47,48)(H,49,50)(H2,40,41,51)/t23?,25?,28-,29-,31-/m0/s1.

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

(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-2-[[4-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 711.86 g/mol, XLogP of 3.94, 20 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-[(2-methylbutan-2-ylamino)methyl]cyclohexanecarbonyl]amino]-2-naphthalen-2-ylacetyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 138714022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).