trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide

C43H59F2N7O5 — CID 135224212

IUPACtrans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide
SMILESCCC1C(C)C1CC(=O)NCCNC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C43H59F2N7O5/c1-6-31-26(2)32(31)22-37(54)47-17-18-48-41(56)28-12-14-30(20-28)49-42(57)35(46)16-19-52(38(55)25-53)39(43(3,4)5)40-50-36(33-21-29(44)13-15-34(33)45)24-51(40)23-27-10-8-7-9-11-27/h7-11,13,15,21,24,26,28,30-32,35,39,53H,6,12,14,16-20,22-23,25,46H2,1-5H3,(H,47,54)(H,48,56)(H,49,57)/t26?,28-,30-,31?,32?,35+,39+/m1/s1
InChIKeyMHYJYPUBLZVACD-BOKOMTRTSA-N
MW791.99 g/mol
LogP4.70
Rot. Bonds18

About trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide

trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide (PubChem CID 135224212) has the molecular formula C43H59F2N7O5 and a molecular weight of 791.99 g/mol. Its IUPAC name is trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide
PubChem CID135224212
Molecular FormulaC43H59F2N7O5
Molecular Weight791.99 g/mol
Exact Mass791.45
IUPAC Nametrans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide
SMILESCCC1C(C)C1CC(=O)NCCNC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C43H59F2N7O5/c1-6-31-26(2)32(31)22-37(54)47-17-18-48-41(56)28-12-14-30(20-28)49-42(57)35(46)16-19-52(38(55)25-53)39(43(3,4)5)40-50-36(33-21-29(44)13-15-34(33)45)24-51(40)23-27-10-8-7-9-11-27/h7-11,13,15,21,24,26,28,30-32,35,39,53H,6,12,14,16-20,22-23,25,46H2,1-5H3,(H,47,54)(H,48,56)(H,49,57)/t26?,28-,30-,31?,32?,35+,39+/m1/s1
InChIKeyMHYJYPUBLZVACD-BOKOMTRTSA-N
XLogP4.70
TPSA171.68 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500791.99
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide (CID 135224212) is trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide is CCC1C(C)C1CC(=O)NCCNC(=O)[C@@H]1CC[C@@H](NC(=O)[C@@H](N)CCN(C(=O)CO)[C@@H](c2nc(-c3cc(F)ccc3F)cn2Cc2ccccc2)C(C)(C)C)C1.
What is the InChIKey of trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide?
The InChIKey is MHYJYPUBLZVACD-BOKOMTRTSA-N. The full InChI is InChI=1S/C43H59F2N7O5/c1-6-31-26(2)32(31)22-37(54)47-17-18-48-41(56)28-12-14-30(20-28)49-42(57)35(46)16-19-52(38(55)25-53)39(43(3,4)5)40-50-36(33-21-29(44)13-15-34(33)45)24-51(40)23-27-10-8-7-9-11-27/h7-11,13,15,21,24,26,28,30-32,35,39,53H,6,12,14,16-20,22-23,25,46H2,1-5H3,(H,47,54)(H,48,56)(H,49,57)/t26?,28-,30-,31?,32?,35+,39+/m1/s1.
What are the key properties of trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide?
trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide has a molecular weight of 791.99 g/mol, XLogP of 4.70, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-[[(2S)-2-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]butanoyl]amino]-N-[2-[[2-(2-ethyl-3-methylcyclopropyl)acetyl]amino]ethyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 135224212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).