(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

C32H58N8O9 — CID 121462317

IUPAC(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
SMILESCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(=O)NC)[C@@H](C)O
InChIInChI=1S/C32H58N8O9/c1-6-7-8-9-10-11-12-16-25(43)38-22(15-13-14-17-33)29(46)40-26(21(4)41)31(48)37-20(3)28(45)39-23(18-24(34)42)30(47)36-19(2)27(44)32(49)35-5/h19-23,26,41H,6-18,33H2,1-5H3,(H2,34,42)(H,35,49)(H,36,47)(H,37,48)(H,38,43)(H,39,45)(H,40,46)/t19?,20-,21+,22-,23-,26-/m0/s1
InChIKeyAIKQNBNSNMIPJJ-MZTGJUSBSA-N
MW698.86 g/mol
LogP-1.71
Rot. Bonds26

About (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

(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 (PubChem CID 121462317) has the molecular formula C32H58N8O9 and a molecular weight of 698.86 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID121462317
Molecular FormulaC32H58N8O9
Molecular Weight698.86 g/mol
Exact Mass698.43
IUPAC Name(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
SMILESCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(=O)NC)[C@@H](C)O
InChIInChI=1S/C32H58N8O9/c1-6-7-8-9-10-11-12-16-25(43)38-22(15-13-14-17-33)29(46)40-26(21(4)41)31(48)37-20(3)28(45)39-23(18-24(34)42)30(47)36-19(2)27(44)32(49)35-5/h19-23,26,41H,6-18,33H2,1-5H3,(H2,34,42)(H,35,49)(H,36,47)(H,37,48)(H,38,43)(H,39,45)(H,40,46)/t19?,20-,21+,22-,23-,26-/m0/s1
InChIKeyAIKQNBNSNMIPJJ-MZTGJUSBSA-N
XLogP-1.71
TPSA281.01 Ų
H-Bond Donors9
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.86
LogP ≤ 5-1.71
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (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 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

(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
(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
3-[2-[2-[[2-[[6-amino-2-[3-(methylamino)propanoylamino]hexanoyl]amino]-3-hydroxybutanoyl]amino]propanoylamino]pentanoylamino]-2-oxobutanoic acid
CID 123208042
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-(octadecanoylamino)hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoic acid
CID 44612560
(2S)-2-(hexadecanoylamino)-N-[(2S,3R)-3-hydroxy-1-[[(2S,3S)-3-methyl-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]pentanediamide
CID 88572958
N-[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]hexadecanamide
CID 46865228
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
N-[6-amino-1-[(1,6-diamino-1-oxohexan-2-yl)amino]-1-oxohexan-2-yl]tetradecanamide
CID 102528049
(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-5-(diaminomethylideneamino)-2-(octanoylamino)pentanoyl]amino]-3-hydroxybutanoyl]amino]butanoic acid
CID 175901918
(2S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]hexanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]pentanedioic acid
CID 10234396
(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 163366810
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoic acid
CID 53323362

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)NC(C)C(=O)C(=O)NC)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is AIKQNBNSNMIPJJ-MZTGJUSBSA-N. The full InChI is InChI=1S/C32H58N8O9/c1-6-7-8-9-10-11-12-16-25(43)38-22(15-13-14-17-33)29(46)40-26(21(4)41)31(48)37-20(3)28(45)39-23(18-24(34)42)30(47)36-19(2)27(44)32(49)35-5/h19-23,26,41H,6-18,33H2,1-5H3,(H2,34,42)(H,35,49)(H,36,47)(H,37,48)(H,38,43)(H,39,45)(H,40,46)/t19?,20-,21+,22-,23-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 698.86 g/mol, XLogP of -1.71, 26 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 121462317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).