methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid

C50H58N6O11 — CID 159425177

IUPACmethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
SMILESCOCCCN(CC(=O)N[C@@H](CC(=O)OC)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C34H42N4O8.C16H16N2O3/c1-23-9-6-7-10-27(23)37-34(42)35-26-14-11-24(12-15-26)19-32(40)38(17-8-18-43-2)22-31(39)36-28(21-33(41)46-5)25-13-16-29(44-3)30(20-25)45-4;1-11-4-2-3-5-14(11)18-16(21)17-13-8-6-12(7-9-13)10-15(19)20/h6-7,9-16,20,28H,8,17-19,21-22H2,1-5H3,(H,36,39)(H2,35,37,42);2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)/t28-;/m0./s1
InChIKeyLQGJCZXIUSIVPR-JCOPYZAKSA-N
MW919.04 g/mol
LogP7.75
Rot. Bonds20

About methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid

methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid (PubChem CID 159425177) has the molecular formula C50H58N6O11 and a molecular weight of 919.04 g/mol. Its IUPAC name is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid.

Molecular Properties

Compound Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
PubChem CID159425177
Molecular FormulaC50H58N6O11
Molecular Weight919.04 g/mol
Exact Mass918.42
IUPAC Namemethyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid
SMILESCOCCCN(CC(=O)N[C@@H](CC(=O)OC)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)O)cc1
InChIInChI=1S/C34H42N4O8.C16H16N2O3/c1-23-9-6-7-10-27(23)37-34(42)35-26-14-11-24(12-15-26)19-32(40)38(17-8-18-43-2)22-31(39)36-28(21-33(41)46-5)25-13-16-29(44-3)30(20-25)45-4;1-11-4-2-3-5-14(11)18-16(21)17-13-8-6-12(7-9-13)10-15(19)20/h6-7,9-16,20,28H,8,17-19,21-22H2,1-5H3,(H,36,39)(H2,35,37,42);2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)/t28-;/m0./s1
InChIKeyLQGJCZXIUSIVPR-JCOPYZAKSA-N
XLogP7.75
TPSA222.96 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.04
LogP ≤ 57.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid with MolForge

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Related Compounds

(4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 163462228
tert-butyl (3S)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-3-phenylpropanoate;methane;1-(2-methylphenyl)-3-[4-(2-oxoethyl)phenyl]urea;hydrate
CID 160891553
4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]benzoic acid
CID 10280127
3-(3,4-dimethoxyphenyl)-3-[[2-hydroxy-4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]propanoic acid
CID 22316508
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-pyridinyl]propanoic acid
CID 18404600
3-[[2-(2-methoxyethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404605
methyl (3R)-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]-3-[[2-(2-methoxy-2-oxoethoxy)acetyl]amino]propanoate
CID 57239438
(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
4-[2-methoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 58599326
(3R)-3-benzamido-3-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 54561249
3-[[2-(carboxymethoxy)acetyl]amino]-3-[4-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenyl]propanoic acid
CID 18404502
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 18404645

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
The IUPAC name of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid (CID 159425177) is methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid.
What is the SMILES notation for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
The canonical SMILES for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid is COCCCN(CC(=O)N[C@@H](CC(=O)OC)c1ccc(OC)c(OC)c1)C(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1.Cc1ccccc1NC(=O)Nc1ccc(CC(=O)O)cc1.
What is the InChIKey of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
The InChIKey is LQGJCZXIUSIVPR-JCOPYZAKSA-N. The full InChI is InChI=1S/C34H42N4O8.C16H16N2O3/c1-23-9-6-7-10-27(23)37-34(42)35-26-14-11-24(12-15-26)19-32(40)38(17-8-18-43-2)22-31(39)36-28(21-33(41)46-5)25-13-16-29(44-3)30(20-25)45-4;1-11-4-2-3-5-14(11)18-16(21)17-13-8-6-12(7-9-13)10-15(19)20/h6-7,9-16,20,28H,8,17-19,21-22H2,1-5H3,(H,36,39)(H2,35,37,42);2-9H,10H2,1H3,(H,19,20)(H2,17,18,21)/t28-;/m0./s1.
What are the key properties of methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid?
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid has a molecular weight of 919.04 g/mol, XLogP of 7.75, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(3,4-dimethoxyphenyl)-3-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]propanoate;2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetic acid is sourced from PubChem (CID 159425177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).