3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid

C27H33N5O4 — CID 18313934

IUPAC3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)c2ccn(CCC(=O)O)n2)cc1
InChIInChI=1S/C27H33N5O4/c1-18(2)16-24(23-12-14-32(31-23)15-13-26(34)35)29-25(33)17-20-8-10-21(11-9-20)28-27(36)30-22-7-5-4-6-19(22)3/h4-12,14,18,24H,13,15-17H2,1-3H3,(H,29,33)(H,34,35)(H2,28,30,36)
InChIKeyMXZOXIFAKKCBMI-UHFFFAOYSA-N
MW491.59 g/mol
LogP4.76
Rot. Bonds11

About 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid

3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid (PubChem CID 18313934) has the molecular formula C27H33N5O4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
PubChem CID18313934
Molecular FormulaC27H33N5O4
Molecular Weight491.59 g/mol
Exact Mass491.25
IUPAC Name3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)c2ccn(CCC(=O)O)n2)cc1
InChIInChI=1S/C27H33N5O4/c1-18(2)16-24(23-12-14-32(31-23)15-13-26(34)35)29-25(33)17-20-8-10-21(11-9-20)28-27(36)30-22-7-5-4-6-19(22)3/h4-12,14,18,24H,13,15-17H2,1-3H3,(H,29,33)(H,34,35)(H2,28,30,36)
InChIKeyMXZOXIFAKKCBMI-UHFFFAOYSA-N
XLogP4.76
TPSA125.35 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
CID 101142404
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 18313931
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
3-[4-[3-methyl-1-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]butyl]-1,3-oxazol-2-yl]propanoic acid
CID 18313929
2-acetamido-3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-triazol-1-yl]propanoic acid
CID 10144858
2-[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 10916868
3-[3-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 18313881

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid (CID 18313934) is 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)NC(CC(C)C)c2ccn(CCC(=O)O)n2)cc1.
What is the InChIKey of 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid?
The InChIKey is MXZOXIFAKKCBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O4/c1-18(2)16-24(23-12-14-32(31-23)15-13-26(34)35)29-25(33)17-20-8-10-21(11-9-20)28-27(36)30-22-7-5-4-6-19(22)3/h4-12,14,18,24H,13,15-17H2,1-3H3,(H,29,33)(H,34,35)(H2,28,30,36).
What are the key properties of 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid?
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 4.76, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 18313934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).