(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

C30H42FN5O6 — CID 155024804

IUPAC(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1F)C1CCC(C)CC1
InChIInChI=1S/C30H42FN5O6/c1-7-36-23(14-15-32-36)26(37)34-25(19-10-8-17(2)9-11-19)27(38)33-22-13-12-20(16-21(22)31)18(3)24(28(39)40)35-29(41)42-30(4,5)6/h12-19,24-25H,7-11H2,1-6H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t17?,18-,19?,24+,25-/m0/s1
InChIKeyWZYXBXXNNLZDIS-PJNVDBOBSA-N
MW587.69 g/mol
LogP4.69
Rot. Bonds10

About (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid

(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (PubChem CID 155024804) has the molecular formula C30H42FN5O6 and a molecular weight of 587.69 g/mol. Its IUPAC name is (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.

Molecular Properties

Compound Name(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
PubChem CID155024804
Molecular FormulaC30H42FN5O6
Molecular Weight587.69 g/mol
Exact Mass587.31
IUPAC Name(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
SMILESCCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1F)C1CCC(C)CC1
InChIInChI=1S/C30H42FN5O6/c1-7-36-23(14-15-32-36)26(37)34-25(19-10-8-17(2)9-11-19)27(38)33-22-13-12-20(16-21(22)31)18(3)24(28(39)40)35-29(41)42-30(4,5)6/h12-19,24-25H,7-11H2,1-6H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t17?,18-,19?,24+,25-/m0/s1
InChIKeyWZYXBXXNNLZDIS-PJNVDBOBSA-N
XLogP4.69
TPSA151.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.69
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid 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 (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The IUPAC name of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid (CID 155024804) is (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid.
What is the SMILES notation for (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The canonical SMILES for (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is CCn1nccc1C(=O)N[C@H](C(=O)Nc1ccc([C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1F)C1CCC(C)CC1.
What is the InChIKey of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
The InChIKey is WZYXBXXNNLZDIS-PJNVDBOBSA-N. The full InChI is InChI=1S/C30H42FN5O6/c1-7-36-23(14-15-32-36)26(37)34-25(19-10-8-17(2)9-11-19)27(38)33-22-13-12-20(16-21(22)31)18(3)24(28(39)40)35-29(41)42-30(4,5)6/h12-19,24-25H,7-11H2,1-6H3,(H,33,38)(H,34,37)(H,35,41)(H,39,40)/t17?,18-,19?,24+,25-/m0/s1.
What are the key properties of (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid?
(2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid has a molecular weight of 587.69 g/mol, XLogP of 4.69, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[4-[[(2S)-2-[(2-ethylpyrazole-3-carbonyl)amino]-2-(4-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid is sourced from PubChem (CID 155024804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).