3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid

C30H32N4O6 — CID 22994312

IUPAC3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
SMILESCOc1cc(CC(=O)N(C)c2cccc(C(CC(=O)O)NC(C)=O)c2)ccc1NC(=O)N1CCc2ccccc21
InChIInChI=1S/C30H32N4O6/c1-19(35)31-25(18-29(37)38)22-8-6-9-23(17-22)33(2)28(36)16-20-11-12-24(27(15-20)40-3)32-30(39)34-14-13-21-7-4-5-10-26(21)34/h4-12,15,17,25H,13-14,16,18H2,1-3H3,(H,31,35)(H,32,39)(H,37,38)
InChIKeyFABYXGKQERCVIG-UHFFFAOYSA-N
MW544.61 g/mol
LogP4.15
Rot. Bonds9

About 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid

3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid (PubChem CID 22994312) has the molecular formula C30H32N4O6 and a molecular weight of 544.61 g/mol. Its IUPAC name is 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
PubChem CID22994312
Molecular FormulaC30H32N4O6
Molecular Weight544.61 g/mol
Exact Mass544.23
IUPAC Name3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid
SMILESCOc1cc(CC(=O)N(C)c2cccc(C(CC(=O)O)NC(C)=O)c2)ccc1NC(=O)N1CCc2ccccc21
InChIInChI=1S/C30H32N4O6/c1-19(35)31-25(18-29(37)38)22-8-6-9-23(17-22)33(2)28(36)16-20-11-12-24(27(15-20)40-3)32-30(39)34-14-13-21-7-4-5-10-26(21)34/h4-12,15,17,25H,13-14,16,18H2,1-3H3,(H,31,35)(H,32,39)(H,37,38)
InChIKeyFABYXGKQERCVIG-UHFFFAOYSA-N
XLogP4.15
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.61
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
CID 22994231
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
tert-butyl 3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]butanoate
CID 22994266
1-benzoyl-4-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]pyrrolidine-3-carboxylic acid
CID 18551091
N-[(1S)-2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 95091970
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxo-1-phenylethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 53125923
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-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
CID 22994297
4-(2,3-dihydroindol-1-yl)-N-(2,4-dimethoxyphenyl)-4-oxobutanamide
CID 3901633
(3S)-3-acetamido-N-[2-(2,3-dihydroindol-1-yl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 51725796
4-acetamido-4-[3-[[2-[3-methoxy-4-[[methyl-(2-methylphenyl)carbamoyl]amino]phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994192
N-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)propyl]acetamide
CID 51956415

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid?
The IUPAC name of 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid (CID 22994312) is 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid is COc1cc(CC(=O)N(C)c2cccc(C(CC(=O)O)NC(C)=O)c2)ccc1NC(=O)N1CCc2ccccc21.
What is the InChIKey of 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid?
The InChIKey is FABYXGKQERCVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O6/c1-19(35)31-25(18-29(37)38)22-8-6-9-23(17-22)33(2)28(36)16-20-11-12-24(27(15-20)40-3)32-30(39)34-14-13-21-7-4-5-10-26(21)34/h4-12,15,17,25H,13-14,16,18H2,1-3H3,(H,31,35)(H,32,39)(H,37,38).
What are the key properties of 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid?
3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid has a molecular weight of 544.61 g/mol, XLogP of 4.15, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]-methylamino]phenyl]propanoic acid is sourced from PubChem (CID 22994312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).