(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid

C24H27N3O6 — CID 67612733

IUPAC(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid
SMILESCN(C)C(=O)CC[C@H](NC(=O)c1ccc2c(c1)CCN2C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O6/c1-26(2)21(28)11-9-19(23(30)31)25-22(29)18-8-10-20-17(14-18)12-13-27(20)24(32)33-15-16-6-4-3-5-7-16/h3-8,10,14,19H,9,11-13,15H2,1-2H3,(H,25,29)(H,30,31)/t19-/m0/s1
InChIKeyGMRDNUKKQBFJDG-IBGZPJMESA-N
MW453.50 g/mol
LogP2.44
Rot. Bonds8

About (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid

(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid (PubChem CID 67612733) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid
PubChem CID67612733
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid
SMILESCN(C)C(=O)CC[C@H](NC(=O)c1ccc2c(c1)CCN2C(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C24H27N3O6/c1-26(2)21(28)11-9-19(23(30)31)25-22(29)18-8-10-20-17(14-18)12-13-27(20)24(32)33-15-16-6-4-3-5-7-16/h3-8,10,14,19H,9,11-13,15H2,1-2H3,(H,25,29)(H,30,31)/t19-/m0/s1
InChIKeyGMRDNUKKQBFJDG-IBGZPJMESA-N
XLogP2.44
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

benzyl 5-[[(2S)-5-anilino-1-methoxy-1,5-dioxopentan-2-yl]carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 10601938
benzyl 2-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]acetate
CID 30581650
benzyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroindole-1-carboxylate
CID 67237120
1-methylsulfonyl-N-phenylmethoxy-2,3-dihydroindole-5-carboxamide
CID 9227621
1-acetyl-N-[(2R)-1-(4-phenylphenyl)propan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 51959933
N-[(1S)-1-phenylbutyl]-1-propanoyl-2,3-dihydroindole-5-carboxamide
CID 51959111
2-[[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]methyl]-3-phenylpropanoic acid
CID 119233763
N-[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]-3-methoxy-4-phenylmethoxybenzamide
CID 86881492
3-[(1-acetyl-2,3-dihydroindole-5-carbonyl)amino]-2-methyl-3-phenylpropanoic acid
CID 119218926
1-acetyl-N-[(2S)-pentan-2-yl]-2,3-dihydroindole-5-carboxamide
CID 30886490
benzyl 6-[(2-methylpropan-2-yl)oxy]-2,3-dihydroindole-1-carboxylate
CID 146573027
(2S)-2-[[4-[methyl(phenylmethoxycarbonyl)amino]benzoyl]amino]-4-phenylselanylbutanoic acid
CID 11591770

Frequently Asked Questions

What is the IUPAC name of (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid?
The IUPAC name of (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid (CID 67612733) is (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid?
The canonical SMILES for (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid is CN(C)C(=O)CC[C@H](NC(=O)c1ccc2c(c1)CCN2C(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid?
The InChIKey is GMRDNUKKQBFJDG-IBGZPJMESA-N. The full InChI is InChI=1S/C24H27N3O6/c1-26(2)21(28)11-9-19(23(30)31)25-22(29)18-8-10-20-17(14-18)12-13-27(20)24(32)33-15-16-6-4-3-5-7-16/h3-8,10,14,19H,9,11-13,15H2,1-2H3,(H,25,29)(H,30,31)/t19-/m0/s1.
What are the key properties of (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid?
(2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid has a molecular weight of 453.50 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-(dimethylamino)-5-oxo-2-[(1-phenylmethoxycarbonyl-2,3-dihydroindole-5-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 67612733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).