(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid

C22H42N4O6S2 — CID 59111182

IUPAC(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid
SMILESC[C@@H](CCSSCC[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H42N4O6S2/c1-15(19(27)25-17(21(29)30)7-3-5-11-23)9-13-33-34-14-10-16(2)20(28)26-18(22(31)32)8-4-6-12-24/h15-18H,3-14,23-24H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-,18-/m0/s1
InChIKeyJKOFHKWVLJEBDK-XSLAGTTESA-N
MW522.73 g/mol
LogP1.82
Rot. Bonds21

About (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid (PubChem CID 59111182) has the molecular formula C22H42N4O6S2 and a molecular weight of 522.73 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid
PubChem CID59111182
Molecular FormulaC22H42N4O6S2
Molecular Weight522.73 g/mol
Exact Mass522.25
IUPAC Name(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid
SMILESC[C@@H](CCSSCC[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O
InChIInChI=1S/C22H42N4O6S2/c1-15(19(27)25-17(21(29)30)7-3-5-11-23)9-13-33-34-14-10-16(2)20(28)26-18(22(31)32)8-4-6-12-24/h15-18H,3-14,23-24H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-,18-/m0/s1
InChIKeyJKOFHKWVLJEBDK-XSLAGTTESA-N
XLogP1.82
TPSA184.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.73
LogP ≤ 51.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[(2S)-6-amino-2-methylhexanoyl]amino]hexanoic acid
CID 118056357
(2S)-7-amino-2-[[(2S)-2-aminopropanoyl]amino]heptanoic acid
CID 175695979
2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 104684708
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-4-hydroxybutanoic acid
CID 107825086
(2S)-6-amino-2-[[4-(hydroxyamino)-2-methyl-4-oxobutanoyl]amino]hexanoic acid
CID 22804605
(2R)-2-[(5-amino-2-methylpentanoyl)amino]-3-hydroxypropanoic acid
CID 104685369
(2R)-5-amino-2-[(5-amino-2-methylpentanoyl)amino]-5-oxopentanoic acid
CID 107830220
(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]hexanoic acid
CID 51037326
2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18222899
6-amino-N-[6-amino-1-(methylamino)-1-oxohexan-2-yl]-2-methylhexanamide
CID 178053261
6-amino-2-[[6-amino-2-[[6-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 19998151
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 71464640

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid (CID 59111182) is (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid is C[C@@H](CCSSCC[C@H](C)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid?
The InChIKey is JKOFHKWVLJEBDK-XSLAGTTESA-N. The full InChI is InChI=1S/C22H42N4O6S2/c1-15(19(27)25-17(21(29)30)7-3-5-11-23)9-13-33-34-14-10-16(2)20(28)26-18(22(31)32)8-4-6-12-24/h15-18H,3-14,23-24H2,1-2H3,(H,25,27)(H,26,28)(H,29,30)(H,31,32)/t15-,16-,17-,18-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid has a molecular weight of 522.73 g/mol, XLogP of 1.82, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[(2S)-4-[[(3S)-4-[[(1S)-5-amino-1-carboxypentyl]amino]-3-methyl-4-oxobutyl]disulfanyl]-2-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 59111182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).