N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide

C35H51F2N7O4 — CID 78225886

IUPACN-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
SMILESCCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIInChI=1S/C35H51F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28,33,40H,5-10,19-21,38-39H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/t27-/m0/s1
InChIKeyXBRHOIFLHMLJOI-MHZLTWQESA-N
MW671.83 g/mol
LogP2.99
Rot. Bonds17

About N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide

N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (PubChem CID 78225886) has the molecular formula C35H51F2N7O4 and a molecular weight of 671.83 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
PubChem CID78225886
Molecular FormulaC35H51F2N7O4
Molecular Weight671.83 g/mol
Exact Mass671.40
IUPAC NameN-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
SMILESCCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1
InChIInChI=1S/C35H51F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28,33,40H,5-10,19-21,38-39H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/t27-/m0/s1
InChIKeyXBRHOIFLHMLJOI-MHZLTWQESA-N
XLogP2.99
TPSA180.47 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.83
LogP ≤ 52.99
H-Bond Donors ≤ 57
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'}

Analyze N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]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

Related Compounds

Xevinapant
CID 25022340
HMTase Inhibitor IX
CID 54766613
N-benzhydryl-1-[[(2S)-5-(diaminomethylideneamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide
CID 53356803
(2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11317764
(2S)-1-[(2S)-2-[(2S)-2-aminobutanamido]-3-methylbutanoyl]-N-(diphenylmethyl)pyrrolidine-2-carboxamide
CID 11351754
Ksp-IA
CID 24901494
[(1R)-1-[[(2S)-2-(benzylcarbamoylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 44583022
N~2~-(cyclohexylcarbonyl)-N-(1-phenylethyl)leucinamide
CID 16003816
Phepropeptin B
CID 10865444
Ppi-1019
CID 9830969
N-benzhydryl-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetamide
CID 2082034
(2S)-N-(diphenylmethyl)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidine-2-carboxamide;methanoic acid
CID 25241658

Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide (CID 78225886) is N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide is CCC(CC)(NC(=O)C(C)C)C(=O)N[C@@H](CCCNC(N)N)C(=O)NC1(C(=O)NC(c2ccc(F)cc2)c2ccc(F)cc2)CCCC1.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
The InChIKey is XBRHOIFLHMLJOI-MHZLTWQESA-N. The full InChI is InChI=1S/C35H51F2N7O4/c1-5-34(6-2,43-29(45)22(3)4)31(47)41-27(10-9-21-40-33(38)39)30(46)44-35(19-7-8-20-35)32(48)42-28(23-11-15-25(36)16-12-23)24-13-17-26(37)18-14-24/h11-18,22,27-28,33,40H,5-10,19-21,38-39H2,1-4H3,(H,41,47)(H,42,48)(H,43,45)(H,44,46)/t27-/m0/s1.
What are the key properties of N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide?
N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide has a molecular weight of 671.83 g/mol, XLogP of 2.99, 17 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-1-[[(2S)-5-(diaminomethylamino)-2-[[2-ethyl-2-(2-methylpropanoylamino)butanoyl]amino]pentanoyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 78225886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).