2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid

C30H38N4O5 — CID 18313847

IUPAC2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C2CCCC2)cc1)C1=NCC(CC(=O)O)O1
InChIInChI=1S/C30H38N4O5/c1-19(2)15-26(29-31-18-23(39-29)17-28(36)37)33-27(35)16-20-11-13-22(14-12-20)32-30(38)34-25-10-6-5-9-24(25)21-7-3-4-8-21/h5-6,9-14,19,21,23,26H,3-4,7-8,15-18H2,1-2H3,(H,33,35)(H,36,37)(H2,32,34,38)
InChIKeyQQRYCIKDVOMBHM-UHFFFAOYSA-N
MW534.66 g/mol
LogP5.33
Rot. Bonds11

About 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid

2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (PubChem CID 18313847) has the molecular formula C30H38N4O5 and a molecular weight of 534.66 g/mol. Its IUPAC name is 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
PubChem CID18313847
Molecular FormulaC30H38N4O5
Molecular Weight534.66 g/mol
Exact Mass534.28
IUPAC Name2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid
SMILESCC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C2CCCC2)cc1)C1=NCC(CC(=O)O)O1
InChIInChI=1S/C30H38N4O5/c1-19(2)15-26(29-31-18-23(39-29)17-28(36)37)33-27(35)16-20-11-13-22(14-12-20)32-30(38)34-25-10-6-5-9-24(25)21-7-3-4-8-21/h5-6,9-14,19,21,23,26H,3-4,7-8,15-18H2,1-2H3,(H,33,35)(H,36,37)(H2,32,34,38)
InChIKeyQQRYCIKDVOMBHM-UHFFFAOYSA-N
XLogP5.33
TPSA129.12 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 55.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,2-oxazol-5-yl]propanoic acid
CID 18313793
3-[2-[1-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methylphenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1H-imidazol-5-yl]propanoic acid
CID 54178628
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
3-[3-[1-[[2-[4-[(2-fluorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 18313931
1-(2-cyclopropylphenyl)-3-(4-methoxyphenyl)urea
CID 6422539
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
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
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
ethyl 3-[3-[(1S)-1-[[2-[4-[(2-chlorophenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1,2-oxazol-5-yl]-3-oxopropanoate
CID 59879514

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid (CID 18313847) is 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is CC(C)CC(NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C2CCCC2)cc1)C1=NCC(CC(=O)O)O1.
What is the InChIKey of 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
The InChIKey is QQRYCIKDVOMBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5/c1-19(2)15-26(29-31-18-23(39-29)17-28(36)37)33-27(35)16-20-11-13-22(14-12-20)32-30(38)34-25-10-6-5-9-24(25)21-7-3-4-8-21/h5-6,9-14,19,21,23,26H,3-4,7-8,15-18H2,1-2H3,(H,33,35)(H,36,37)(H2,32,34,38).
What are the key properties of 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid?
2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid has a molecular weight of 534.66 g/mol, XLogP of 5.33, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[[2-[4-[(2-cyclopentylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-4,5-dihydro-1,3-oxazol-5-yl]acetic acid is sourced from PubChem (CID 18313847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).