(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane

C31H38N4O7 — CID 162177214

IUPAC(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
SMILESCC.COc1ccc([C@H](CC(=O)O)NC(=O)C(C)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC
InChIInChI=1S/C29H32N4O7.C2H6/c1-18(28(37)33-23(17-27(35)36)19-9-14-24(39-2)25(16-19)40-3)15-26(34)30-21-10-12-22(13-11-21)32-29(38)31-20-7-5-4-6-8-20;1-2/h4-14,16,18,23H,15,17H2,1-3H3,(H,30,34)(H,33,37)(H,35,36)(H2,31,32,38);1-2H3/t18?,23-;/m0./s1
InChIKeyZONSNTTXAADLAO-IAFNJVLHSA-N
MW578.67 g/mol
LogP5.67
Rot. Bonds12

About (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane

(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane (PubChem CID 162177214) has the molecular formula C31H38N4O7 and a molecular weight of 578.67 g/mol. Its IUPAC name is (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane.

Molecular Properties

Compound Name(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
PubChem CID162177214
Molecular FormulaC31H38N4O7
Molecular Weight578.67 g/mol
Exact Mass578.27
IUPAC Name(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane
SMILESCC.COc1ccc([C@H](CC(=O)O)NC(=O)C(C)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC
InChIInChI=1S/C29H32N4O7.C2H6/c1-18(28(37)33-23(17-27(35)36)19-9-14-24(39-2)25(16-19)40-3)15-26(34)30-21-10-12-22(13-11-21)32-29(38)31-20-7-5-4-6-8-20;1-2/h4-14,16,18,23H,15,17H2,1-3H3,(H,30,34)(H,33,37)(H,35,36)(H2,31,32,38);1-2H3/t18?,23-;/m0./s1
InChIKeyZONSNTTXAADLAO-IAFNJVLHSA-N
XLogP5.67
TPSA155.09 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 22316508
3-(4-methoxyphenyl)-3-[[4-methyl-2-[2-oxo-2-[4-(phenylcarbamoylamino)anilino]ethyl]pentanoyl]amino]propanoic acid
CID 22316527
3-(2-acetamidopropanoylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 119167083
(3S)-3-(3,4-dimethoxyphenyl)-3-[[4-methyl-2-[2-[N-methyl-4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]pentanoyl]amino]propanoic acid
CID 58599270
3-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyphenyl)propanoylamino]propanoic acid
CID 45433011
(3R)-3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69230254
3-(benzhydrylamino)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 69225556
3-(3,4-dimethoxyphenyl)-3-(4-methoxypentanoylamino)propanoic acid
CID 120512487
1-(3,4-dimethoxyphenyl)-3-(4-propan-2-ylphenyl)urea
CID 4995213
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
(3S)-3-(4-methoxyphenyl)-3-[[(2S)-4-methyl-2-[[2-[4-(pyridin-2-ylcarbamoylamino)phenyl]acetyl]amino]pentanoyl]amino]propanoic acid
CID 70101606
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 18404600

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane?
The IUPAC name of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane (CID 162177214) is (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane.
What is the SMILES notation for (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane?
The canonical SMILES for (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane is CC.COc1ccc([C@H](CC(=O)O)NC(=O)C(C)CC(=O)Nc2ccc(NC(=O)Nc3ccccc3)cc2)cc1OC.
What is the InChIKey of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane?
The InChIKey is ZONSNTTXAADLAO-IAFNJVLHSA-N. The full InChI is InChI=1S/C29H32N4O7.C2H6/c1-18(28(37)33-23(17-27(35)36)19-9-14-24(39-2)25(16-19)40-3)15-26(34)30-21-10-12-22(13-11-21)32-29(38)31-20-7-5-4-6-8-20;1-2/h4-14,16,18,23H,15,17H2,1-3H3,(H,30,34)(H,33,37)(H,35,36)(H2,31,32,38);1-2H3/t18?,23-;/m0./s1.
What are the key properties of (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane?
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane has a molecular weight of 578.67 g/mol, XLogP of 5.67, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-methyl-4-oxo-4-[4-(phenylcarbamoylamino)anilino]butanoyl]amino]propanoic acid;ethane is sourced from PubChem (CID 162177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).