3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid

C29H33N5O6 — CID 18315171

IUPAC3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)CC(=O)N(CCC(=O)O)Cc2cccnc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H33N5O6/c1-20-7-4-5-9-23(20)31-29(39)32-24-11-10-21(15-25(24)40-3)16-26(35)33(2)19-27(36)34(14-12-28(37)38)18-22-8-6-13-30-17-22/h4-11,13,15,17H,12,14,16,18-19H2,1-3H3,(H,37,38)(H2,31,32,39)
InChIKeyBIPQTCURCYEVJP-UHFFFAOYSA-N
MW547.61 g/mol
LogP3.55
Rot. Bonds12

About 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid

3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid (PubChem CID 18315171) has the molecular formula C29H33N5O6 and a molecular weight of 547.61 g/mol. Its IUPAC name is 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid
PubChem CID18315171
Molecular FormulaC29H33N5O6
Molecular Weight547.61 g/mol
Exact Mass547.24
IUPAC Name3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)CC(=O)N(CCC(=O)O)Cc2cccnc2)ccc1NC(=O)Nc1ccccc1C
InChIInChI=1S/C29H33N5O6/c1-20-7-4-5-9-23(20)31-29(39)32-24-11-10-21(15-25(24)40-3)16-26(35)33(2)19-27(36)34(14-12-28(37)38)18-22-8-6-13-30-17-22/h4-11,13,15,17H,12,14,16,18-19H2,1-3H3,(H,37,38)(H2,31,32,39)
InChIKeyBIPQTCURCYEVJP-UHFFFAOYSA-N
XLogP3.55
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.61
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[5-[4-[(2-methoxyphenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 71534760
4-[[5-[4-[(2-Ethylphenyl)carbamoyl]-2,3-dihydro-1,4-benzoxazin-7-yl]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 46927785
N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-methoxyphenyl)-N'-pyridin-3-yloxamide
CID 3220063
1-[2-(3-Methoxyphenyl)acetyl]-7-phenyl-8-[(pyridin-4-YL)methyl]-1,4,8-triazacycloundecan-5-one
CID 110201892
3-{1-[2-(3-Methoxyphenyl)acetyl]azetidin-3-YL}-1-phenyl-3-[(pyridin-2-YL)methyl]urea
CID 124071834
6-[[(2S)-1-[2-[4-[(2-fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 9806768
6-[[1-[2-[4-[(2-Fluorophenyl)carbamoylamino]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 23512130
methyl 2-[[1-[4-[N'-(2-fluorophenyl)ureido]-3-methoxyphenylacetyl]-2-pyrrolidinyl]methoxy]pyridine-5-carboxylate
CID 69333525
3-[4-[N-acetyl-3-methoxy-4-[(2-methylphenyl)carbamoylamino]anilino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69536251
3-[4-[[2-[3-Methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoic acid;2,2,2-trifluoroacetic acid
CID 69536253
(2,2,2-Trifluoroacetyl) 3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-(pyridine-3-carbonylamino)propanoate
CID 87880009
2-[4-[[2-fluoro-7-[2-[(1-methylpyrrol-2-yl)methylamino]-2-oxoethyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]methyl]-2-methoxyanilino]acetic acid
CID 149356146

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid (CID 18315171) is 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid is COc1cc(CC(=O)N(C)CC(=O)N(CCC(=O)O)Cc2cccnc2)ccc1NC(=O)Nc1ccccc1C.
What is the InChIKey of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
The InChIKey is BIPQTCURCYEVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6/c1-20-7-4-5-9-23(20)31-29(39)32-24-11-10-21(15-25(24)40-3)16-26(35)33(2)19-27(36)34(14-12-28(37)38)18-22-8-6-13-30-17-22/h4-11,13,15,17H,12,14,16,18-19H2,1-3H3,(H,37,38)(H2,31,32,39).
What are the key properties of 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid?
3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid has a molecular weight of 547.61 g/mol, XLogP of 3.55, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]acetyl]-(pyridin-3-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 18315171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).