(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid

C21H31N3O3S — CID 66888991

IUPAC(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid
SMILESCc1cccc2[nH]cc(S[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)c12
InChIInChI=1S/C21H31N3O3S/c1-13(2)11-17(20(25)24-16(21(26)27)8-4-5-10-22)28-18-12-23-15-9-6-7-14(3)19(15)18/h6-7,9,12-13,16-17,23H,4-5,8,10-11,22H2,1-3H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyQJVQIUUAZOHMEN-DLBZAZTESA-N
MW405.56 g/mol
LogP3.68
Rot. Bonds11

About (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid (PubChem CID 66888991) has the molecular formula C21H31N3O3S and a molecular weight of 405.56 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid
PubChem CID66888991
Molecular FormulaC21H31N3O3S
Molecular Weight405.56 g/mol
Exact Mass405.21
IUPAC Name(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid
SMILESCc1cccc2[nH]cc(S[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)c12
InChIInChI=1S/C21H31N3O3S/c1-13(2)11-17(20(25)24-16(21(26)27)8-4-5-10-22)28-18-12-23-15-9-6-7-14(3)19(15)18/h6-7,9,12-13,16-17,23H,4-5,8,10-11,22H2,1-3H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1
InChIKeyQJVQIUUAZOHMEN-DLBZAZTESA-N
XLogP3.68
TPSA108.21 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]-5-oxopentanoic acid
CID 66888752
(2S)-N-(2-hydroxyethyl)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanamide
CID 66856968
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 145458418
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoic acid
CID 21106032
6-amino-2-[[2-[[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid
CID 19943457
2-[[2-[[6-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]butanedioic acid
CID 19946636
(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-6-aminohexanoic acid
CID 134687092
2-[[2-[[2-(2,6-diaminohexanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoic acid
CID 18309392
(2S)-6-amino-2-[[2-(1H-indol-3-yl)acetyl]amino]hexanoic acid
CID 57285552
6-amino-2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid
CID 18301263
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid
CID 101385267
2-[[2-[[6-amino-2-[(2-amino-4-methylpentanoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoic acid
CID 18299095

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid (CID 66888991) is (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid is Cc1cccc2[nH]cc(S[C@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O)c12.
What is the InChIKey of (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid?
The InChIKey is QJVQIUUAZOHMEN-DLBZAZTESA-N. The full InChI is InChI=1S/C21H31N3O3S/c1-13(2)11-17(20(25)24-16(21(26)27)8-4-5-10-22)28-18-12-23-15-9-6-7-14(3)19(15)18/h6-7,9,12-13,16-17,23H,4-5,8,10-11,22H2,1-3H3,(H,24,25)(H,26,27)/t16-,17+/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid has a molecular weight of 405.56 g/mol, XLogP of 3.68, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2R)-4-methyl-2-[(4-methyl-1H-indol-3-yl)sulfanyl]pentanoyl]amino]hexanoic acid is sourced from PubChem (CID 66888991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).