5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid

C25H34BrN3O5 — CID 20639709

IUPAC5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)CBr)n(C)c2ccccc12
InChIInChI=1S/C25H34BrN3O5/c1-14(2)10-17-16-8-6-7-9-20(16)29(5)23(17)25(34)28-19(11-15(3)4)24(33)27-18(12-22(31)32)21(30)13-26/h6-9,14-15,18-19H,10-13H2,1-5H3,(H,27,33)(H,28,34)(H,31,32)/t18?,19-/m0/s1
InChIKeyUNZVUESJOXJFEN-GGYWPGCISA-N
MW536.47 g/mol
LogP3.44
Rot. Bonds12

About 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid

5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid (PubChem CID 20639709) has the molecular formula C25H34BrN3O5 and a molecular weight of 536.47 g/mol. Its IUPAC name is 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid
PubChem CID20639709
Molecular FormulaC25H34BrN3O5
Molecular Weight536.47 g/mol
Exact Mass535.17
IUPAC Name5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid
SMILESCC(C)Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)CBr)n(C)c2ccccc12
InChIInChI=1S/C25H34BrN3O5/c1-14(2)10-17-16-8-6-7-9-20(16)29(5)23(17)25(34)28-19(11-15(3)4)24(33)27-18(12-22(31)32)21(30)13-26/h6-9,14-15,18-19H,10-13H2,1-5H3,(H,27,33)(H,28,34)(H,31,32)/t18?,19-/m0/s1
InChIKeyUNZVUESJOXJFEN-GGYWPGCISA-N
XLogP3.44
TPSA117.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.47
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(2-methylpropyl)indole-2-carboxamide
CID 173435951
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 15296364
benzyl N-[2-[[(2S)-1-[[(2S)-4-bromo-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]carbamate
CID 11146013
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
3-bromo-1-methylindole-2-carboxylic acid
CID 15290332
[4-carboxy-3-[[(2S)-4-methyl-2-[[4-methyl-3-(2-methylpropyl)-1H-indole-2-carbonyl]amino]pentanoyl]amino]-2-oxobutoxy]-diphenylphosphanium
CID 173257636
(2S)-4-methyl-2-[[2-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]acetyl]amino]pentanoic acid
CID 120695225
(3S)-3-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxo-5-sulfanylpentanoic acid
CID 134159779
methyl (2S)-2-[[(2S)-2-amino-2-phenylacetyl]amino]-4-methylpentanoate
CID 104898337
(2S)-2-[[(2R)-2-benzamido-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 7324596
(3S)-3-[[(2S)-4-methyl-2-[(2-methylbenzoyl)amino]pentanoyl]amino]butanoic acid
CID 97072625
ethane;5-fluoro-3-[(2-formyloxyacetyl)amino]-4-oxopentanoic acid;9-methylcarbazole
CID 142088482

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid (CID 20639709) is 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid is CC(C)Cc1c(C(=O)N[C@@H](CC(C)C)C(=O)NC(CC(=O)O)C(=O)CBr)n(C)c2ccccc12.
What is the InChIKey of 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
The InChIKey is UNZVUESJOXJFEN-GGYWPGCISA-N. The full InChI is InChI=1S/C25H34BrN3O5/c1-14(2)10-17-16-8-6-7-9-20(16)29(5)23(17)25(34)28-19(11-15(3)4)24(33)27-18(12-22(31)32)21(30)13-26/h6-9,14-15,18-19H,10-13H2,1-5H3,(H,27,33)(H,28,34)(H,31,32)/t18?,19-/m0/s1.
What are the key properties of 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid?
5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid has a molecular weight of 536.47 g/mol, XLogP of 3.44, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[[(2S)-4-methyl-2-[[1-methyl-3-(2-methylpropyl)indole-2-carbonyl]amino]pentanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 20639709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).