(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid

C34H65N7O10S — CID 121462366

IUPAC(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid
SMILESCCCCCCCCCCNCCS(=O)(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C34H65N7O10S/c1-6-8-9-10-11-12-13-16-20-36-21-22-52(50,51)41-27(17-7-2)32(46)40-28(25(5)42)33(47)38-24(4)30(44)39-26(18-14-15-19-35)31(45)37-23(3)29(43)34(48)49/h23-28,36,41-42H,6-22,35H2,1-5H3,(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,48,49)/t23-,24-,25+,26-,27-,28-/m0/s1
InChIKeyYTBJHORQMKDMAI-QUGGNTRGSA-N
MW764.00 g/mol
LogP-0.05
Rot. Bonds31

About (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid

(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid (PubChem CID 121462366) has the molecular formula C34H65N7O10S and a molecular weight of 764.00 g/mol. Its IUPAC name is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid
PubChem CID121462366
Molecular FormulaC34H65N7O10S
Molecular Weight764.00 g/mol
Exact Mass763.45
IUPAC Name(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid
SMILESCCCCCCCCCCNCCS(=O)(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)O)[C@@H](C)O
InChIInChI=1S/C34H65N7O10S/c1-6-8-9-10-11-12-13-16-20-36-21-22-52(50,51)41-27(17-7-2)32(46)40-28(25(5)42)33(47)38-24(4)30(44)39-26(18-14-15-19-35)31(45)37-23(3)29(43)34(48)49/h23-28,36,41-42H,6-22,35H2,1-5H3,(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,48,49)/t23-,24-,25+,26-,27-,28-/m0/s1
InChIKeyYTBJHORQMKDMAI-QUGGNTRGSA-N
XLogP-0.05
TPSA275.22 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds31
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.00
LogP ≤ 5-0.05
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[amino-[[6-amino-2-[2-[[2-[[6-amino-2-(dodecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]hexanoyl]amino]methyl]boronic acid
CID 123575202
3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid
CID 123208042
acetic acid;(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(hexadecylsulfonylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-hydroxypropanoic acid
CID 10170193
6-amino-2-[2-[[2-[[4-amino-2-[2-(decylamino)ethylsulfonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]-N-[1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]hexanamide
CID 123322405
(2R)-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931310
(2R)-2-[[(2R)-6-amino-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2R)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 124931309
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-(decanoylamino)hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-N-[4-(methylamino)-3,4-dioxobutan-2-yl]butanediamide
CID 121462317
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 18236958
2-[[6-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 18302558
2-[[6-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]propanoic acid
CID 18743720
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
(2S)-6-amino-2-(dodecylsulfonylamino)hexanoic acid
CID 22878838

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid (CID 121462366) is (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid is CCCCCCCCCCNCCS(=O)(=O)N[C@@H](CCC)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)O)[C@@H](C)O.
What is the InChIKey of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid?
The InChIKey is YTBJHORQMKDMAI-QUGGNTRGSA-N. The full InChI is InChI=1S/C34H65N7O10S/c1-6-8-9-10-11-12-13-16-20-36-21-22-52(50,51)41-27(17-7-2)32(46)40-28(25(5)42)33(47)38-24(4)30(44)39-26(18-14-15-19-35)31(45)37-23(3)29(43)34(48)49/h23-28,36,41-42H,6-22,35H2,1-5H3,(H,37,45)(H,38,47)(H,39,44)(H,40,46)(H,48,49)/t23-,24-,25+,26-,27-,28-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid?
(3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid has a molecular weight of 764.00 g/mol, XLogP of -0.05, 31 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[2-(decylamino)ethylsulfonylamino]pentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]hexanoyl]amino]-2-oxobutanoic acid is sourced from PubChem (CID 121462366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).