2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid

C29H30FN5O3 — CID 134580822

About 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid

2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid (PubChem CID 134580822) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid.

Molecular Properties

• Compound Name: 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
• PubChem CID: 134580822
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid
• SMILES: CCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cc(-c3ccccc3)ccc2C(=O)O)nc2ccccc21
• InChI: InChI=1S/C29H30FN5O3/c1-2-35-25-13-7-6-11-23(25)33-27(35)24(12-8-16-32-26(31)18-30)34-28(36)22-17-20(14-15-21(22)29(37)38)19-9-4-3-5-10-19/h3-7,9-11,13-15,17,24H,2,8,12,16,18H2,1H3,(H2,31,32)(H,34,36)(H,37,38)/t24-/m0/s1
• InChIKey: CNJBVPLWYYYJIA-DEOSSOPVSA-N
• XLogP: 5.00
• TPSA: 122.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?

The IUPAC name of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid (CID 134580822) is 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid.

What is the SMILES notation for 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?

The canonical SMILES for 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid is CCn1c([C@H](CCC/N=C(/N)CF)NC(=O)c2cc(-c3ccccc3)ccc2C(=O)O)nc2ccccc21.

What is the InChIKey of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?

The InChIKey is CNJBVPLWYYYJIA-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-2-35-25-13-7-6-11-23(25)33-27(35)24(12-8-16-32-26(31)18-30)34-28(36)22-17-20(14-15-21(22)29(37)38)19-9-4-3-5-10-19/h3-7,9-11,13-15,17,24H,2,8,12,16,18H2,1H3,(H2,31,32)(H,34,36)(H,37,38)/t24-/m0/s1.

What are the key properties of 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid?

2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid has a molecular weight of 515.59 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethylbenzimidazol-2-yl)butyl]carbamoyl]-4-phenylbenzoic acid is sourced from PubChem (CID 134580822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).