(2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid

C34H45F6N9O4 — CID 145433424

IUPAC(2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)O
InChIInChI=1S/C34H45F6N9O4/c35-33(36,37)23-10-8-22(9-11-23)12-16-43-29(51)25-6-3-17-49(25)27-20-26(46-31(47-27)34(38,39)40)48-18-13-21(14-19-48)4-1-7-28(50)45-24(30(52)53)5-2-15-44-32(41)42/h8-11,20-21,24-25H,1-7,12-19H2,(H,43,51)(H,45,50)(H,52,53)(H4,41,42,44)/t24-,25-/m0/s1
InChIKeyOKJNWOBEEHYOBO-DQEYMECFSA-N
MW757.78 g/mol
LogP3.85
Rot. Bonds16

About (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid

(2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid (PubChem CID 145433424) has the molecular formula C34H45F6N9O4 and a molecular weight of 757.78 g/mol. Its IUPAC name is (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid
PubChem CID145433424
Molecular FormulaC34H45F6N9O4
Molecular Weight757.78 g/mol
Exact Mass757.35
IUPAC Name(2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid
SMILESNC(N)=NCCC[C@H](NC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)O
InChIInChI=1S/C34H45F6N9O4/c35-33(36,37)23-10-8-22(9-11-23)12-16-43-29(51)25-6-3-17-49(25)27-20-26(46-31(47-27)34(38,39)40)48-18-13-21(14-19-48)4-1-7-28(50)45-24(30(52)53)5-2-15-44-32(41)42/h8-11,20-21,24-25H,1-7,12-19H2,(H,43,51)(H,45,50)(H,52,53)(H4,41,42,44)/t24-,25-/m0/s1
InChIKeyOKJNWOBEEHYOBO-DQEYMECFSA-N
XLogP3.85
TPSA192.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500757.78
LogP ≤ 53.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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'}

Analyze (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid 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

(2S)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654564
(2R)-N-[2-(4-cyanophenyl)ethyl]-1-[6-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-2-carboxamide
CID 90654565
(2S)-5-amino-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]pentanamide;bis(2,2,2-trifluoroacetic acid)
CID 44528102
(2S)-2-[[6-methyl-2-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]amino]-N,3-diphenylpropanamide;bis(2,2,2-trifluoroacetic acid)
CID 44528106
(2S)-2-[[1-[5-fluoro-6-[methyl-[2-(methylamino)ethyl]amino]pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
CID 60070278
(2S)-2-[[1-(5-fluoro-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carbonyl]amino]-3-[4-[(4-methylpiperazine-1-carbonyl)amino]phenyl]propanoic acid
CID 60110377
(2S)-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(2-methylphenyl)phenyl]propanoic acid
CID 60110395
(2S)-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]-3-[4-(4-methylphenyl)phenyl]propanoic acid
CID 60110587
(3S)-8-[2-amino-6-[[(1R)-2,2,2-trifluoro-1-[2-(3-fluorophenyl)phenyl]ethyl]amino]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 134400977
(2S)-3-[4-(4-ethenylphenyl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidin-3-yl]amino]propanoic acid
CID 142072876
(2S)-3-[4-(3,4-dichlorocyclohexa-1,3-dien-1-yl)phenyl]-2-[[1-[5-fluoro-6-(2-pyrrolidin-1-ylethylamino)pyrimidin-4-yl]piperidine-3-carbonyl]amino]propanoic acid
CID 142073008
[4-[1-[6-[(2S)-2-[2-(4-cyanophenyl)ethylcarbamoyl]pyrrolidin-1-yl]-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoylamino]methylphosphonic acid
CID 145433263

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid?
The IUPAC name of (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid (CID 145433424) is (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid.
What is the SMILES notation for (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid?
The canonical SMILES for (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid is NC(N)=NCCC[C@H](NC(=O)CCCC1CCN(c2cc(N3CCC[C@H]3C(=O)NCCc3ccc(C(F)(F)F)cc3)nc(C(F)(F)F)n2)CC1)C(=O)O.
What is the InChIKey of (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid?
The InChIKey is OKJNWOBEEHYOBO-DQEYMECFSA-N. The full InChI is InChI=1S/C34H45F6N9O4/c35-33(36,37)23-10-8-22(9-11-23)12-16-43-29(51)25-6-3-17-49(25)27-20-26(46-31(47-27)34(38,39)40)48-18-13-21(14-19-48)4-1-7-28(50)45-24(30(52)53)5-2-15-44-32(41)42/h8-11,20-21,24-25H,1-7,12-19H2,(H,43,51)(H,45,50)(H,52,53)(H4,41,42,44)/t24-,25-/m0/s1.
What are the key properties of (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid?
(2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid has a molecular weight of 757.78 g/mol, XLogP of 3.85, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(diaminomethylideneamino)-2-[4-[1-[2-(trifluoromethyl)-6-[(2S)-2-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]pyrimidin-4-yl]piperidin-4-yl]butanoylamino]pentanoic acid is sourced from PubChem (CID 145433424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).