2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid

C37H46N4O9 — CID 170195157

About 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid

2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid (PubChem CID 170195157) has the molecular formula C37H46N4O9 and a molecular weight of 690.79 g/mol. Its IUPAC name is 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
• PubChem CID: 170195157
• Molecular Formula: C37H46N4O9
• Molecular Weight: 690.79 g/mol
• Exact Mass: 690.33
• IUPAC Name: 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid
• SMILES: O=C(O)CCCC(NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCCCC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C37H46N4O9/c42-32(43)19-10-18-30(36(48)49)41-37(50)40-29(35(46)47)17-8-9-20-38-34(45)31(39-33(44)23-11-2-1-3-12-23)22-28-26-15-6-4-13-24(26)21-25-14-5-7-16-27(25)28/h4-7,13-16,21,23,29-31H,1-3,8-12,17-20,22H2,(H,38,45)(H,39,44)(H,42,43)(H,46,47)(H,48,49)(H2,40,41,50)/t29-,30?,31-/m0/s1
• InChIKey: CTAMSKOSVXXQTH-GAVYTZHXSA-N
• XLogP: 4.35
• TPSA: 211.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.79
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

The IUPAC name of 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid (CID 170195157) is 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid.

What is the SMILES notation for 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

The canonical SMILES for 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid is O=C(O)CCCC(NC(=O)N[C@@H](CCCCNC(=O)[C@H](Cc1c2ccccc2cc2ccccc12)NC(=O)C1CCCCC1)C(=O)O)C(=O)O.

What is the InChIKey of 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

The InChIKey is CTAMSKOSVXXQTH-GAVYTZHXSA-N. The full InChI is InChI=1S/C37H46N4O9/c42-32(43)19-10-18-30(36(48)49)41-37(50)40-29(35(46)47)17-8-9-20-38-34(45)31(39-33(44)23-11-2-1-3-12-23)22-28-26-15-6-4-13-24(26)21-25-14-5-7-16-27(25)28/h4-7,13-16,21,23,29-31H,1-3,8-12,17-20,22H2,(H,38,45)(H,39,44)(H,42,43)(H,46,47)(H,48,49)(H2,40,41,50)/t29-,30?,31-/m0/s1.

What are the key properties of 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid?

2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid has a molecular weight of 690.79 g/mol, XLogP of 4.35, 18 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-5-[[(2S)-3-anthracen-9-yl-2-(cyclohexanecarbonylamino)propanoyl]amino]-1-carboxypentyl]carbamoylamino]hexanedioic acid is sourced from PubChem (CID 170195157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).