2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid

C30H30N4O5 — CID 90428287

IUPAC2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1nn(C)c(-c2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C30H30N4O5/c1-19-26(32-30(38)39-20(2)22-12-8-5-9-13-22)27(34(3)33-19)23-14-16-24(17-15-23)28(35)31-25(29(36)37)18-21-10-6-4-7-11-21/h4-17,20,25H,18H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t20-,25?/m1/s1
InChIKeyBJDCGBLCRDLGQB-VGOKPJQXSA-N
MW526.59 g/mol
LogP5.13
Rot. Bonds9

About 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 90428287) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID90428287
Molecular FormulaC30H30N4O5
Molecular Weight526.59 g/mol
Exact Mass526.22
IUPAC Name2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCc1nn(C)c(-c2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C30H30N4O5/c1-19-26(32-30(38)39-20(2)22-12-8-5-9-13-22)27(34(3)33-19)23-14-16-24(17-15-23)28(35)31-25(29(36)37)18-21-10-6-4-7-11-21/h4-17,20,25H,18H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t20-,25?/m1/s1
InChIKeyBJDCGBLCRDLGQB-VGOKPJQXSA-N
XLogP5.13
TPSA122.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoate
CID 90426919
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
3-(3,4-difluorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427069
3-cyclopropyl-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]propanoic acid
CID 90427068
2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]benzoyl]amino]-3-phenoxypropanoic acid
CID 90427168
(2R)-2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426963
2-[[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-methylphenyl)propanoic acid
CID 90426965
4-phenyl-2-[[4-[5-(1-phenylethoxycarbonylamino)pyrimidin-4-yl]benzoyl]amino]butanoic acid
CID 90426789
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoyl]amino]-3-(4-fluorophenyl)propanoic acid
CID 90428450
4-cyclopropyl-2-[[4-[3-methyl-5-(1-phenylethoxycarbonylamino)-1,2-oxazol-4-yl]benzoyl]amino]butanoic acid
CID 172724894
3-(4-chlorophenyl)-2-[[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]methylamino]propanoic acid
CID 90427394
(2S)-2-[(4-methoxybenzoyl)amino]-3-phenylpropanoic acid
CID 919358

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid (CID 90428287) is 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid is Cc1nn(C)c(-c2ccc(C(=O)NC(Cc3ccccc3)C(=O)O)cc2)c1NC(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BJDCGBLCRDLGQB-VGOKPJQXSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-19-26(32-30(38)39-20(2)22-12-8-5-9-13-22)27(34(3)33-19)23-14-16-24(17-15-23)28(35)31-25(29(36)37)18-21-10-6-4-7-11-21/h4-17,20,25H,18H2,1-3H3,(H,31,35)(H,32,38)(H,36,37)/t20-,25?/m1/s1.
What are the key properties of 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1,3-dimethyl-4-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-5-yl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 90428287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).