3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid

C31H29N5O6 — CID 22994297

IUPAC3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NC(CC(=O)O)c2cccc(NC(=O)Cc3ccc(NC(=O)N4CCc5ccccc54)cc3)c2)no1
InChIInChI=1S/C31H29N5O6/c1-19-15-26(35-42-19)30(40)34-25(18-29(38)39)22-6-4-7-24(17-22)32-28(37)16-20-9-11-23(12-10-20)33-31(41)36-14-13-21-5-2-3-8-27(21)36/h2-12,15,17,25H,13-14,16,18H2,1H3,(H,32,37)(H,33,41)(H,34,40)(H,38,39)
InChIKeyOKILHGSLDDIIPF-UHFFFAOYSA-N
MW567.60 g/mol
LogP4.70
Rot. Bonds9

About 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid

3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid (PubChem CID 22994297) has the molecular formula C31H29N5O6 and a molecular weight of 567.60 g/mol. Its IUPAC name is 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
PubChem CID22994297
Molecular FormulaC31H29N5O6
Molecular Weight567.60 g/mol
Exact Mass567.21
IUPAC Name3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid
SMILESCc1cc(C(=O)NC(CC(=O)O)c2cccc(NC(=O)Cc3ccc(NC(=O)N4CCc5ccccc54)cc3)c2)no1
InChIInChI=1S/C31H29N5O6/c1-19-15-26(35-42-19)30(40)34-25(18-29(38)39)22-6-4-7-24(17-22)32-28(37)16-20-9-11-23(12-10-20)33-31(41)36-14-13-21-5-2-3-8-27(21)36/h2-12,15,17,25H,13-14,16,18H2,1H3,(H,32,37)(H,33,41)(H,34,40)(H,38,39)
InChIKeyOKILHGSLDDIIPF-UHFFFAOYSA-N
XLogP4.70
TPSA153.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.60
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]butanoic acid
CID 22994248
(3S)-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-3-[4-[[2-[2-(pyridin-2-ylamino)-1,3-benzoxazol-6-yl]acetyl]amino]phenyl]propanoic acid
CID 68884370
N-[4-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20944044
2-(5-methyl-1,2-oxazol-3-yl)-N-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]acetamide
CID 110609553
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]phenyl]-2,3,4,5-tetrahydro-1-benzazepine-1-carboxamide
CID 20943972
3-[4-[[2-[4-(2,3-dihydroindole-1-carbonylamino)-3-methoxyphenyl]acetyl]amino]phenyl]-5-methylhexanoic acid
CID 22994231
N-(3,4-dimethylphenyl)-2,3-dihydroindole-1-carboxamide
CID 6470011
N-(2-bromo-1-phenylethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 114311175
(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
N-[(1R)-1,2-diphenylethyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 31348831
N-[3-[amino(isoquinolin-1-yl)methyl]phenyl]-2,3-dihydroindole-1-carboxamide
CID 67567394
N-[(1R)-3-(dimethylamino)-3-oxo-1-phenylpropyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 94675875

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The IUPAC name of 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) is 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is Cc1cc(C(=O)NC(CC(=O)O)c2cccc(NC(=O)Cc3ccc(NC(=O)N4CCc5ccccc54)cc3)c2)no1.
What is the InChIKey of 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
The InChIKey is OKILHGSLDDIIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N5O6/c1-19-15-26(35-42-19)30(40)34-25(18-29(38)39)22-6-4-7-24(17-22)32-28(37)16-20-9-11-23(12-10-20)33-31(41)36-14-13-21-5-2-3-8-27(21)36/h2-12,15,17,25H,13-14,16,18H2,1H3,(H,32,37)(H,33,41)(H,34,40)(H,38,39).
What are the key properties of 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid?
3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid has a molecular weight of 567.60 g/mol, XLogP of 4.70, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[4-(2,3-dihydroindole-1-carbonylamino)phenyl]acetyl]amino]phenyl]-3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 22994297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).