(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

C19H25N3O4 — CID 120694707

IUPAC(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)c2cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)[nH]c2c1
InChIInChI=1S/C19H25N3O4/c1-10(2)5-16(19(25)26)22-17(23)9-20-18(24)15-8-13-12(4)6-11(3)7-14(13)21-15/h6-8,10,16,21H,5,9H2,1-4H3,(H,20,24)(H,22,23)(H,25,26)/t16-/m0/s1
InChIKeyVYFBJUFANAHMHQ-INIZCTEOSA-N
MW359.43 g/mol
LogP2.13
Rot. Bonds7

About (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid

(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (PubChem CID 120694707) has the molecular formula C19H25N3O4 and a molecular weight of 359.43 g/mol. Its IUPAC name is (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
PubChem CID120694707
Molecular FormulaC19H25N3O4
Molecular Weight359.43 g/mol
Exact Mass359.18
IUPAC Name(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
SMILESCc1cc(C)c2cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)[nH]c2c1
InChIInChI=1S/C19H25N3O4/c1-10(2)5-16(19(25)26)22-17(23)9-20-18(24)15-8-13-12(4)6-11(3)7-14(13)21-15/h6-8,10,16,21H,5,9H2,1-4H3,(H,20,24)(H,22,23)(H,25,26)/t16-/m0/s1
InChIKeyVYFBJUFANAHMHQ-INIZCTEOSA-N
XLogP2.13
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]-4-methylpentanoic acid
CID 119188123
(2S)-2-[[2-[(4-fluoro-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695269
(E)-2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]hex-4-enoic acid
CID 120692866
N-[2-(furan-2-ylmethylamino)-2-oxoethyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 34241355
4,6-dimethyl-N-[(2S)-2-methylbutyl]-1H-indole-2-carboxamide
CID 124674116
4,6-dimethyl-N-[1-oxo-1-(propylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 46420954
N-(1-methoxypropan-2-yl)-4,6-dimethyl-1H-indole-2-carboxamide
CID 2823670
(2S)-2-[[2-[3-(3,5-dimethylphenyl)propanoylamino]acetyl]amino]-4-methylpentanoic acid
CID 120695545
(2S)-2-[[2-[(4-acetyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695275
2-[(6-fluoro-4-methyl-1H-indole-2-carbonyl)amino]acetic acid
CID 75513250
N-[3-(2-hydroxyethoxy)propyl]-4,6-dimethyl-1H-indole-2-carboxamide
CID 110022441
(2S)-2-[[2-[(4-acetyl-3,5-dimethyl-1H-pyrrole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid
CID 120695708

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid (CID 120694707) is (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is Cc1cc(C)c2cc(C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O)[nH]c2c1.
What is the InChIKey of (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
The InChIKey is VYFBJUFANAHMHQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O4/c1-10(2)5-16(19(25)26)22-17(23)9-20-18(24)15-8-13-12(4)6-11(3)7-14(13)21-15/h6-8,10,16,21H,5,9H2,1-4H3,(H,20,24)(H,22,23)(H,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid?
(2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid has a molecular weight of 359.43 g/mol, XLogP of 2.13, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(4,6-dimethyl-1H-indole-2-carbonyl)amino]acetyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 120694707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).