3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid

C33H35N5O7 — CID 22994190

IUPAC3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)c2cccc(C(CC(=O)O)NC(=O)c3cc(C)on3)c2)ccc1NC(=O)N(C)c1ccccc1C
InChIInChI=1S/C33H35N5O7/c1-20-9-6-7-12-28(20)38(4)33(43)35-25-14-13-22(16-29(25)44-5)17-30(39)37(3)24-11-8-10-23(18-24)26(19-31(40)41)34-32(42)27-15-21(2)45-36-27/h6-16,18,26H,17,19H2,1-5H3,(H,34,42)(H,35,43)(H,40,41)
InChIKeyCAGXRKVUMOWUDG-UHFFFAOYSA-N
MW613.67 g/mol
LogP5.12
Rot. Bonds11

About 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid

3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (PubChem CID 22994190) has the molecular formula C33H35N5O7 and a molecular weight of 613.67 g/mol. Its IUPAC name is 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
PubChem CID22994190
Molecular FormulaC33H35N5O7
Molecular Weight613.67 g/mol
Exact Mass613.25
IUPAC Name3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
SMILESCOc1cc(CC(=O)N(C)c2cccc(C(CC(=O)O)NC(=O)c3cc(C)on3)c2)ccc1NC(=O)N(C)c1ccccc1C
InChIInChI=1S/C33H35N5O7/c1-20-9-6-7-12-28(20)38(4)33(43)35-25-14-13-22(16-29(25)44-5)17-30(39)37(3)24-11-8-10-23(18-24)26(19-31(40)41)34-32(42)27-15-21(2)45-36-27/h6-16,18,26H,17,19H2,1-5H3,(H,34,42)(H,35,43)(H,40,41)
InChIKeyCAGXRKVUMOWUDG-UHFFFAOYSA-N
XLogP5.12
TPSA154.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid with MolForge

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Related Compounds

4-benzamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994292
4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994192
3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
CID 22994312
3-[(3,4-dimethoxybenzoyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 18404645
4-[4-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]-1-(5-methyl-1,2-oxazole-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 18551084
(3R)-3-[4-[[2-[4-(2,3-dihydro-1H-indole-3-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 70131307
4-methoxy-4-[3-[methyl-[2-[4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994263
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 94675875
3-[(1-amino-2-oxopropyl)amino]-3-[6-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-3-pyridinyl]propanoic acid
CID 70086900
3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(thiophene-2-carbonyl)amino]propanoic acid
CID 18404613
4-[[2-carboxy-1-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]ethyl]-methylcarbamoyl]benzoic acid
CID 18404723
3-[5-[[2-[3-methoxy-4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]-methylamino]-2-pyridinyl]-3-[methyl(oxane-4-carbonyl)amino]propanoic acid
CID 18404638

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (CID 22994190) is 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is COc1cc(CC(=O)N(C)c2cccc(C(CC(=O)O)NC(=O)c3cc(C)on3)c2)ccc1NC(=O)N(C)c1ccccc1C.
What is the InChIKey of 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The InChIKey is CAGXRKVUMOWUDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O7/c1-20-9-6-7-12-28(20)38(4)33(43)35-25-14-13-22(16-29(25)44-5)17-30(39)37(3)24-11-8-10-23(18-24)26(19-31(40)41)34-32(42)27-15-21(2)45-36-27/h6-16,18,26H,17,19H2,1-5H3,(H,34,42)(H,35,43)(H,40,41).
What are the key properties of 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid has a molecular weight of 613.67 g/mol, XLogP of 5.12, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]-methylamino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22994190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).