3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid

C31H41N5O5 — CID 18313976

IUPAC3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
SMILESCc1cccnc1NC(=O)Nc1ccc(CC(=O)N2CCN(CCC(=O)O)C(=O)C2CC(C)C)cc1C1CCCC1
InChIInChI=1S/C31H41N5O5/c1-20(2)17-26-30(40)35(14-12-28(38)39)15-16-36(26)27(37)19-22-10-11-25(24(18-22)23-8-4-5-9-23)33-31(41)34-29-21(3)7-6-13-32-29/h6-7,10-11,13,18,20,23,26H,4-5,8-9,12,14-17,19H2,1-3H3,(H,38,39)(H2,32,33,34,41)
InChIKeyVHXLSJBXWHGIQV-UHFFFAOYSA-N
MW563.70 g/mol
LogP4.79
Rot. Bonds10

About 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid

3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid (PubChem CID 18313976) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
PubChem CID18313976
Molecular FormulaC31H41N5O5
Molecular Weight563.70 g/mol
Exact Mass563.31
IUPAC Name3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
SMILESCc1cccnc1NC(=O)Nc1ccc(CC(=O)N2CCN(CCC(=O)O)C(=O)C2CC(C)C)cc1C1CCCC1
InChIInChI=1S/C31H41N5O5/c1-20(2)17-26-30(40)35(14-12-28(38)39)15-16-36(26)27(37)19-22-10-11-25(24(18-22)23-8-4-5-9-23)33-31(41)34-29-21(3)7-6-13-32-29/h6-7,10-11,13,18,20,23,26H,4-5,8-9,12,14-17,19H2,1-3H3,(H,38,39)(H2,32,33,34,41)
InChIKeyVHXLSJBXWHGIQV-UHFFFAOYSA-N
XLogP4.79
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.70
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
CID 57123861
3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
CID 18313848
2-formamido-3-[6-[1-[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 22398155
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
2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-fluorophenyl]acetamide
CID 141016982
3-[2-[1-[[2-[3-methoxy-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]amino]-3-methylbutyl]-1H-imidazol-5-yl]propanoic acid
CID 54430443
1-[(E)-2,3-dimethylbut-1-enyl]-3-(3-methyl-2-pyridinyl)urea
CID 108914841
1-(3-methyl-2-pyridinyl)-3-(6-oxo-2,3,4,10b-tetrahydro-1H-pyrido[2,1-a]isoindol-10-yl)urea
CID 46909508
1-[(E)-2-cyclopentylprop-1-enyl]-3-(3-methyl-2-pyridinyl)urea
CID 108914095
4-[(3-methyl-2-pyridinyl)amino]-4-oxobutanoic acid
CID 810222
N-(3-methyl-2-pyridinyl)-1-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoyl]piperidine-3-carboxamide
CID 55896428
3-chloro-4-[[1-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidin-2-yl]methoxy]benzoic acid
CID 20738095

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid (CID 18313976) is 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid is Cc1cccnc1NC(=O)Nc1ccc(CC(=O)N2CCN(CCC(=O)O)C(=O)C2CC(C)C)cc1C1CCCC1.
What is the InChIKey of 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The InChIKey is VHXLSJBXWHGIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N5O5/c1-20(2)17-26-30(40)35(14-12-28(38)39)15-16-36(26)27(37)19-22-10-11-25(24(18-22)23-8-4-5-9-23)33-31(41)34-29-21(3)7-6-13-32-29/h6-7,10-11,13,18,20,23,26H,4-5,8-9,12,14-17,19H2,1-3H3,(H,38,39)(H2,32,33,34,41).
What are the key properties of 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid has a molecular weight of 563.70 g/mol, XLogP of 4.79, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 18313976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).