2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid

C31H35N3O5 — CID 21077916

IUPAC2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid
SMILESCOc1cc(CC(=O)N(C)c2ccc(C3(CC(=O)O)CCCC3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H35N3O5/c1-21-8-4-5-9-25(21)32-30(38)33-26-15-10-22(18-27(26)39-3)19-28(35)34(2)24-13-11-23(12-14-24)31(20-29(36)37)16-6-7-17-31/h4-5,8-15,18H,6-7,16-17,19-20H2,1-3H3,(H,36,37)(H2,32,33,38)
InChIKeyGXMWICKPNJPKQG-UHFFFAOYSA-N
MW529.64 g/mol
LogP6.14
Rot. Bonds9

About 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid

2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid (PubChem CID 21077916) has the molecular formula C31H35N3O5 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid
PubChem CID21077916
Molecular FormulaC31H35N3O5
Molecular Weight529.64 g/mol
Exact Mass529.26
IUPAC Name2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid
SMILESCOc1cc(CC(=O)N(C)c2ccc(C3(CC(=O)O)CCCC3)cc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C31H35N3O5/c1-21-8-4-5-9-25(21)32-30(38)33-26-15-10-22(18-27(26)39-3)19-28(35)34(2)24-13-11-23(12-14-24)31(20-29(36)37)16-6-7-17-31/h4-5,8-15,18H,6-7,16-17,19-20H2,1-3H3,(H,36,37)(H2,32,33,38)
InChIKeyGXMWICKPNJPKQG-UHFFFAOYSA-N
XLogP6.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid with MolForge

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Related Compounds

3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 70086900
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid
CID 18404723
3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid
CID 18404638
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 18404645
2-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]amino]butanedioic acid
CID 57213491
2-[1-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]piperidin-4-yl]acetic acid
CID 20737913
3-(N-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]anilino)propanoic acid
CID 18315247
3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid
CID 18404613
1-[4-(4-amino-2-oxobutyl)-2-methoxyphenyl]-3-(2-methylphenyl)urea
CID 141036377
3-[[3-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]propyl-methylcarbamoyl]-methylamino]-2-methylpropanoic acid
CID 70089160
2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]-N-methyl-N-[(2-oxo-3,4-dihydrochromen-6-yl)methyl]acetamide
CID 20737948
3-[3-[[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-(2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 20738032

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid?
The IUPAC name of 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid (CID 21077916) is 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid.
What is the SMILES notation for 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid?
The canonical SMILES for 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid is COc1cc(CC(=O)N(C)c2ccc(C3(CC(=O)O)CCCC3)cc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid?
The InChIKey is GXMWICKPNJPKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O5/c1-21-8-4-5-9-25(21)32-30(38)33-26-15-10-22(18-27(26)39-3)19-28(35)34(2)24-13-11-23(12-14-24)31(20-29(36)37)16-6-7-17-31/h4-5,8-15,18H,6-7,16-17,19-20H2,1-3H3,(H,36,37)(H2,32,33,38).
What are the key properties of 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid?
2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid has a molecular weight of 529.64 g/mol, XLogP of 6.14, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]phenyl]cyclopentyl]acetic acid is sourced from PubChem (CID 21077916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).