(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

C34H40FN3O5 — CID 25207863

IUPAC(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C34H40FN3O5/c1-19-14-23(16-22-10-11-22)15-20(2)29(19)38-33(42)36-28-18-25(24-8-7-9-26(35)17-24)12-13-27(28)31(39)37-30(32(40)41)21(3)43-34(4,5)6/h7-9,12-15,17-18,21-22,30H,10-11,16H2,1-6H3,(H,37,39)(H,40,41)(H2,36,38,42)/t21-,30+/m1/s1
InChIKeyBJQXMDVHQGMWFX-DFXYEROKSA-N
MW589.71 g/mol
LogP7.09
Rot. Bonds10

About (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid

(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (PubChem CID 25207863) has the molecular formula C34H40FN3O5 and a molecular weight of 589.71 g/mol. Its IUPAC name is (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
PubChem CID25207863
Molecular FormulaC34H40FN3O5
Molecular Weight589.71 g/mol
Exact Mass589.30
IUPAC Name(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid
SMILESCc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C
InChIInChI=1S/C34H40FN3O5/c1-19-14-23(16-22-10-11-22)15-20(2)29(19)38-33(42)36-28-18-25(24-8-7-9-26(35)17-24)12-13-27(28)31(39)37-30(32(40)41)21(3)43-34(4,5)6/h7-9,12-15,17-18,21-22,30H,10-11,16H2,1-6H3,(H,37,39)(H,40,41)(H2,36,38,42)/t21-,30+/m1/s1
InChIKeyBJQXMDVHQGMWFX-DFXYEROKSA-N
XLogP7.09
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.71
LogP ≤ 57.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid with MolForge

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Related Compounds

O-Tert-Butyl-N-[(3-{[(2,4,6-Trimethylphenyl)carbamoyl]amino}naphthalen-2-Yl)carbonyl]-L-Threonine
CID 25138286
(2S,3R)-3-(tert-butoxy)-2-[(4-fluoro-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218521
(2S,3R)-3-(tert-butoxy)-2-[(4-phenyl-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl)formamido]butanoic acid
CID 25218522
(2S,3R)-3-(tert-butoxy)-2-{[4-(3-fluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218526
(2S,3R)-3-(tert-butoxy)-2-{[4-(4-fluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218527
(2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)-2-{[(2,4,6-trimethylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218528
(2S)-Cyclohexyl({[4-fluoro-2-({[(2,4,6-trimethylphenyl)amino]carbonyl}amino)phenyl]carbonyl}amino)ethanoic acid
CID 25218530
(2S)-cyclohexyl({[2-({[(4-ethyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218531
(2S)-cyclohexyl({[2-({[(2,6-dimethyl-4-propylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)ethanoic acid
CID 25218532
(2S)-cyclohexyl[({2-[({[4-(cyclopropylmethyl)-2,6-dimethylphenyl]amino}carbonyl)amino]-4-fluorophenyl}carbonyl)amino]ethanoic acid
CID 25218533
(2S)-({[2-({[(4-butyl-2,6-dimethylphenyl)amino]carbonyl}amino)-4-fluorophenyl]carbonyl}amino)(cyclohexyl)ethanoic acid
CID 25218534
(2S,3R)-3-(tert-butoxy)-2-{[4-(3,4-difluorophenyl)-2-{[(2,6-dimethyl-4-propylphenyl)carbamoyl]amino}phenyl]formamido}butanoic acid
CID 25218537

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The IUPAC name of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid (CID 25207863) is (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is Cc1cc(CC2CC2)cc(C)c1NC(=O)Nc1cc(-c2cccc(F)c2)ccc1C(=O)N[C@H](C(=O)O)[C@@H](C)OC(C)(C)C.
What is the InChIKey of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
The InChIKey is BJQXMDVHQGMWFX-DFXYEROKSA-N. The full InChI is InChI=1S/C34H40FN3O5/c1-19-14-23(16-22-10-11-22)15-20(2)29(19)38-33(42)36-28-18-25(24-8-7-9-26(35)17-24)12-13-27(28)31(39)37-30(32(40)41)21(3)43-34(4,5)6/h7-9,12-15,17-18,21-22,30H,10-11,16H2,1-6H3,(H,37,39)(H,40,41)(H2,36,38,42)/t21-,30+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid?
(2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid has a molecular weight of 589.71 g/mol, XLogP of 7.09, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-[[4-(cyclopropylmethyl)-2,6-dimethylphenyl]carbamoylamino]-4-(3-fluorophenyl)benzoyl]amino]-3-[(2-methylpropan-2-yl)oxy]butanoic acid is sourced from PubChem (CID 25207863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).