(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

C35H66N6O7 — CID 88572958

IUPAC(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
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)[C@@H](C)CC)[C@@H](C)O
InChIInChI=1S/C35H66N6O7/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-29(44)39-27(22-23-28(36)43)33(46)41-31(26(5)42)35(48)40-30(24(3)8-2)34(47)38-25(4)32(45)37-6/h24-27,30-31,42H,7-23H2,1-6H3,(H2,36,43)(H,37,45)(H,38,47)(H,39,44)(H,40,48)(H,41,46)/t24-,25-,26+,27-,30-,31?/m0/s1
InChIKeyASYRXRSNYBTCLI-YLMIMZTRSA-N
MW682.95 g/mol
LogP2.87
Rot. Bonds28

About (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

(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 (PubChem CID 88572958) has the molecular formula C35H66N6O7 and a molecular weight of 682.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88572958
Molecular FormulaC35H66N6O7
Molecular Weight682.95 g/mol
Exact Mass682.50
IUPAC Name(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
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)[C@@H](C)CC)[C@@H](C)O
InChIInChI=1S/C35H66N6O7/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-29(44)39-27(22-23-28(36)43)33(46)41-31(26(5)42)35(48)40-30(24(3)8-2)34(47)38-25(4)32(45)37-6/h24-27,30-31,42H,7-23H2,1-6H3,(H2,36,43)(H,37,45)(H,38,47)(H,39,44)(H,40,48)(H,41,46)/t24-,25-,26+,27-,30-,31?/m0/s1
InChIKeyASYRXRSNYBTCLI-YLMIMZTRSA-N
XLogP2.87
TPSA208.82 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 52.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2R)-5-amino-2-[[(2S,3R)-3-methyl-2-(tetradecanoylamino)pentanoyl]amino]-5-oxopentanoic acid
CID 144998851
(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
(2S)-N-[(2R)-1-[[(2S)-1-[[(2R)-5-amino-1-[[(3S)-1-[[(2R)-1-[[(2S)-6-amino-1-[[(3R)-2-methyl-4-oxopentan-3-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-2-(dodecanoylamino)pentanediamide
CID 164961317
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18297925
(2R)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-(nonanoylamino)butanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 175901864
(2S)-N-[(2S,3R)-1-[[(2S,3S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]-2-(hexadecanoylamino)pentanediamide
CID 88573190
(2S)-5-amino-2-(nonadecanoylamino)-5-oxopentanoic acid
CID 171116797
(2R)-5-amino-2-(heptanoylamino)-5-oxopentanoic acid
CID 107830072
(2S)-5-amino-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 52922071
ethyl 5-amino-2-(hexanoylamino)-5-oxopentanoate
CID 145415933
5-amino-5-oxo-2-(tetradecanoylamino)pentanoic acid
CID 18318649
2-[[2-[[2-[[2-[[2-[[5-amino-2-[[2-[[2-(3-hydroxydodecanoylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 163137253

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(N)=O)C(=O)NC(C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)NC)[C@@H](C)CC)[C@@H](C)O.
What is the InChIKey of (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?
The InChIKey is ASYRXRSNYBTCLI-YLMIMZTRSA-N. The full InChI is InChI=1S/C35H66N6O7/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-29(44)39-27(22-23-28(36)43)33(46)41-31(26(5)42)35(48)40-30(24(3)8-2)34(47)38-25(4)32(45)37-6/h24-27,30-31,42H,7-23H2,1-6H3,(H2,36,43)(H,37,45)(H,38,47)(H,39,44)(H,40,48)(H,41,46)/t24-,25-,26+,27-,30-,31?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 682.95 g/mol, XLogP of 2.87, 28 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88572958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).