3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid

C33H40N4O5 — CID 101142404

IUPAC3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N(CCC(=O)O)CCc2ccccc2)cc1
InChIInChI=1S/C33H40N4O5/c1-23(2)21-29(32(41)37(20-18-31(39)40)19-17-25-10-5-4-6-11-25)35-30(38)22-26-13-15-27(16-14-26)34-33(42)36-28-12-8-7-9-24(28)3/h4-16,23,29H,17-22H2,1-3H3,(H,35,38)(H,39,40)(H2,34,36,42)/t29-/m0/s1
InChIKeyCAYABDYKSNQQPD-LJAQVGFWSA-N
MW572.71 g/mol
LogP5.26
Rot. Bonds14

About 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid

3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid (PubChem CID 101142404) has the molecular formula C33H40N4O5 and a molecular weight of 572.71 g/mol. Its IUPAC name is 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
PubChem CID101142404
Molecular FormulaC33H40N4O5
Molecular Weight572.71 g/mol
Exact Mass572.30
IUPAC Name3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N(CCC(=O)O)CCc2ccccc2)cc1
InChIInChI=1S/C33H40N4O5/c1-23(2)21-29(32(41)37(20-18-31(39)40)19-17-25-10-5-4-6-11-25)35-30(38)22-26-13-15-27(16-14-26)34-33(42)36-28-12-8-7-9-24(28)3/h4-16,23,29H,17-22H2,1-3H3,(H,35,38)(H,39,40)(H2,34,36,42)/t29-/m0/s1
InChIKeyCAYABDYKSNQQPD-LJAQVGFWSA-N
XLogP5.26
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
3-[3-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]pyrazol-1-yl]propanoic acid
CID 18313934
3-[4-[3-methyl-1-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]butyl]imidazol-1-yl]propanoic acid
CID 18363396
3-[4-(2-carboxyethyl)phenyl]-2-[[2-[[2-[4-[(4-methoxyphenyl)carbamoylamino]phenyl]acetyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 70124721
ethane;4-[4-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 158565668
3-[[4-[4-[(2-methylphenyl)carbamoylamino]anilino]-4-oxobutanoyl]amino]butanoic acid
CID 20616301
4-[3-ethoxy-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]butanoic acid
CID 20616422
ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
CID 158602731
(4S)-4-[[2-[3-methoxypropyl-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-phenylbutanoic acid
CID 163462228
2-[[2-[acetyl(2-phenylethyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120516084
3-[(3-acetylbenzoyl)-[2-[3-methylbutyl-[2-[4-[(2-methylphenyl)carbamoylamino]anilino]-2-oxoethyl]amino]-2-oxoethyl]amino]propanoic acid
CID 58599332

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid?
The IUPAC name of 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid (CID 101142404) is 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid?
The canonical SMILES for 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N(CCC(=O)O)CCc2ccccc2)cc1.
What is the InChIKey of 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid?
The InChIKey is CAYABDYKSNQQPD-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H40N4O5/c1-23(2)21-29(32(41)37(20-18-31(39)40)19-17-25-10-5-4-6-11-25)35-30(38)22-26-13-15-27(16-14-26)34-33(42)36-28-12-8-7-9-24(28)3/h4-16,23,29H,17-22H2,1-3H3,(H,35,38)(H,39,40)(H2,34,36,42)/t29-/m0/s1.
What are the key properties of 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid?
3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid has a molecular weight of 572.71 g/mol, XLogP of 5.26, 14 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]-(2-phenylethyl)amino]propanoic acid is sourced from PubChem (CID 101142404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).