3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

C29H31ClN4O6 — CID 18315179

IUPAC3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccccc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H31ClN4O6/c1-19-7-3-6-10-23(19)32-29(39)33-24-12-11-20(15-25(24)40-2)16-26(35)31-17-27(36)34(14-13-28(37)38)18-21-8-4-5-9-22(21)30/h3-12,15H,13-14,16-18H2,1-2H3,(H,31,35)(H,37,38)(H2,32,33,39)
InChIKeyQTFBWEIVJDJFKR-UHFFFAOYSA-N
MW567.04 g/mol
LogP4.46
Rot. Bonds12

About 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid

3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 18315179) has the molecular formula C29H31ClN4O6 and a molecular weight of 567.04 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
PubChem CID18315179
Molecular FormulaC29H31ClN4O6
Molecular Weight567.04 g/mol
Exact Mass566.19
IUPAC Name3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid
SMILESCOc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccccc2Cl)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H31ClN4O6/c1-19-7-3-6-10-23(19)32-29(39)33-24-12-11-20(15-25(24)40-2)16-26(35)31-17-27(36)34(14-13-28(37)38)18-21-8-4-5-9-22(21)30/h3-12,15H,13-14,16-18H2,1-2H3,(H,31,35)(H,37,38)(H2,32,33,39)
InChIKeyQTFBWEIVJDJFKR-UHFFFAOYSA-N
XLogP4.46
TPSA137.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.04
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-{[3-(3-Methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 10097891
(3R)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 16126658
(3R)-3-{4-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetamido]phenyl}butanoic acid
CID 23647524
(3S)-3-(4-{[3-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)butanoic acid
CID 23647669
2-(4-{[(2S,4S)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647846
3-{4-[(3-{3-Methoxy-4-[(phenylcarbamoyl)amino]phenyl}-2-oxo-1,2-dihydropyridin-1-yl)methyl]phenyl}propanoic acid
CID 23647660
3-(4-{[3-(3-Methoxy-4-{[(2-methoxyphenyl)carbamoyl]amino}phenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647662
3-(4-{[3-(4-{[(2-Acetamidophenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647664
3-(4-{[3-(4-{[(2,4-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647666
3-(4-{[3-(4-{[(2,5-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647667
3-(4-{[3-(4-{[(2,6-Dimethylphenyl)carbamoyl]amino}-3-methoxyphenyl)-2-oxo-1,2-dihydropyridin-1-yl]methyl}phenyl)propanoic acid
CID 23647668
2-(4-{[(2S,4R)-4-fluoro-1-[2-(3-methoxy-4-{[(2-methylphenyl)carbamoyl]amino}phenyl)acetyl]pyrrolidin-2-yl]carbonyl}piperazin-1-yl)acetic acid
CID 23647847

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid (CID 18315179) is 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is COc1cc(CC(=O)NCC(=O)N(CCC(=O)O)Cc2ccccc2Cl)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
The InChIKey is QTFBWEIVJDJFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O6/c1-19-7-3-6-10-23(19)32-29(39)33-24-12-11-20(15-25(24)40-2)16-26(35)31-17-27(36)34(14-13-28(37)38)18-21-8-4-5-9-22(21)30/h3-12,15H,13-14,16-18H2,1-2H3,(H,31,35)(H,37,38)(H2,32,33,39).
What are the key properties of 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid?
3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 567.04 g/mol, XLogP of 4.46, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl-[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 18315179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).