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

C31H42N6O6 — CID 57123861

IUPAC3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NN2CCN(CCC(=O)O)C(=O)C2CC(C)C)ccc1NC(=O)Nc1ncccc1C1CCCC1
InChIInChI=1S/C31H42N6O6/c1-20(2)17-25-30(41)36(14-12-28(39)40)15-16-37(25)35-27(38)19-21-10-11-24(26(18-21)43-3)33-31(42)34-29-23(9-6-13-32-29)22-7-4-5-8-22/h6,9-11,13,18,20,22,25H,4-5,7-8,12,14-17,19H2,1-3H3,(H,35,38)(H,39,40)(H2,32,33,34,42)
InChIKeyBBGPLJCLEOPUEG-UHFFFAOYSA-N
MW594.71 g/mol
LogP4.00
Rot. Bonds12

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

3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid (PubChem CID 57123861) has the molecular formula C31H42N6O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
PubChem CID57123861
Molecular FormulaC31H42N6O6
Molecular Weight594.71 g/mol
Exact Mass594.32
IUPAC Name3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
SMILESCOc1cc(CC(=O)NN2CCN(CCC(=O)O)C(=O)C2CC(C)C)ccc1NC(=O)Nc1ncccc1C1CCCC1
InChIInChI=1S/C31H42N6O6/c1-20(2)17-25-30(41)36(14-12-28(39)40)15-16-37(25)35-27(38)19-21-10-11-24(26(18-21)43-3)33-31(42)34-29-23(9-6-13-32-29)22-7-4-5-8-22/h6,9-11,13,18,20,22,25H,4-5,7-8,12,14-17,19H2,1-3H3,(H,35,38)(H,39,40)(H2,32,33,34,42)
InChIKeyBBGPLJCLEOPUEG-UHFFFAOYSA-N
XLogP4.00
TPSA153.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 54.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid with MolForge

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Related Compounds

3-[4-[2-[3-cyclopentyl-4-[(3-methyl-2-pyridinyl)carbamoylamino]phenyl]acetyl]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
CID 18313976
3-[4-[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-(trifluoromethyl)phenyl]acetyl]-5-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid
CID 18313848
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
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
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
4-[4-[1-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]ethyl]piperidin-1-yl]butanoic acid
CID 70088694
(3S)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221794
(3R)-3-[[4-[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 54221795
3-[1-cyclohexylethyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
CID 18315186
3-methoxy-4-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propoxy]benzoic acid
CID 23511700

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid (CID 57123861) is 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid is COc1cc(CC(=O)NN2CCN(CCC(=O)O)C(=O)C2CC(C)C)ccc1NC(=O)Nc1ncccc1C1CCCC1.
What is the InChIKey of 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
The InChIKey is BBGPLJCLEOPUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O6/c1-20(2)17-25-30(41)36(14-12-28(39)40)15-16-37(25)35-27(38)19-21-10-11-24(26(18-21)43-3)33-31(42)34-29-23(9-6-13-32-29)22-7-4-5-8-22/h6,9-11,13,18,20,22,25H,4-5,7-8,12,14-17,19H2,1-3H3,(H,35,38)(H,39,40)(H2,32,33,34,42).
What are the key properties of 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid?
3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid has a molecular weight of 594.71 g/mol, XLogP of 4.00, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[4-[(3-cyclopentyl-2-pyridinyl)carbamoylamino]-3-methoxyphenyl]acetyl]amino]-3-(2-methylpropyl)-2-oxopiperazin-1-yl]propanoic acid is sourced from PubChem (CID 57123861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).