1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

C37H37F3N6O3 — CID 143663393

IUPAC1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCNC1(N)CC1)n1c(-c2cccc(OCc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C37H37F3N6O3/c38-37(39,40)28-11-4-9-25(19-28)22-43-35(48)27-14-15-31-30(21-27)45-34(46(31)32(33(41)47)13-6-18-44-36(42)16-17-36)26-10-5-12-29(20-26)49-23-24-7-2-1-3-8-24/h1-5,7-12,14-15,19-21,32,44H,6,13,16-18,22-23,42H2,(H2,41,47)(H,43,48)/t32-/m0/s1
InChIKeyAMEZOXNEBXDIEN-YTTGMZPUSA-N
MW670.74 g/mol
LogP6.08
Rot. Bonds14

About 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide

1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 143663393) has the molecular formula C37H37F3N6O3 and a molecular weight of 670.74 g/mol. Its IUPAC name is 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID143663393
Molecular FormulaC37H37F3N6O3
Molecular Weight670.74 g/mol
Exact Mass670.29
IUPAC Name1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)[C@H](CCCNC1(N)CC1)n1c(-c2cccc(OCc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C37H37F3N6O3/c38-37(39,40)28-11-4-9-25(19-28)22-43-35(48)27-14-15-31-30(21-27)45-34(46(31)32(33(41)47)13-6-18-44-36(42)16-17-36)26-10-5-12-29(20-26)49-23-24-7-2-1-3-8-24/h1-5,7-12,14-15,19-21,32,44H,6,13,16-18,22-23,42H2,(H2,41,47)(H,43,48)/t32-/m0/s1
InChIKeyAMEZOXNEBXDIEN-YTTGMZPUSA-N
XLogP6.08
TPSA137.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.74
LogP ≤ 56.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide (CID 143663393) is 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is NC(=O)[C@H](CCCNC1(N)CC1)n1c(-c2cccc(OCc3ccccc3)c2)nc2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is AMEZOXNEBXDIEN-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H37F3N6O3/c38-37(39,40)28-11-4-9-25(19-28)22-43-35(48)27-14-15-31-30(21-27)45-34(46(31)32(33(41)47)13-6-18-44-36(42)16-17-36)26-10-5-12-29(20-26)49-23-24-7-2-1-3-8-24/h1-5,7-12,14-15,19-21,32,44H,6,13,16-18,22-23,42H2,(H2,41,47)(H,43,48)/t32-/m0/s1.
What are the key properties of 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide?
1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 670.74 g/mol, XLogP of 6.08, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-amino-5-[(1-aminocyclopropyl)amino]-1-oxopentan-2-yl]-2-(3-phenylmethoxyphenyl)-N-[[3-(trifluoromethyl)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 143663393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).