(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide

C25H46N2O7S2 — CID 164984950

IUPAC(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide
SMILESCCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C25H46N2O7S2/c1-6-24(2,3)22(33)23(34)27-13-12-20(31)26-14-16-36-35-15-8-10-18(29)9-7-11-19(30)21(32)25(4,5)17-28/h21-22,28,32-33H,6-17H2,1-5H3,(H,26,31)(H,27,34)/t21-,22-/m0/s1
InChIKeyGAFKUZHJCGRQFW-VXKWHMMOSA-N
MW550.78 g/mol
LogP2.26
Rot. Bonds21

About (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide

(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide (PubChem CID 164984950) has the molecular formula C25H46N2O7S2 and a molecular weight of 550.78 g/mol. Its IUPAC name is (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide.

Molecular Properties

Compound Name(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide
PubChem CID164984950
Molecular FormulaC25H46N2O7S2
Molecular Weight550.78 g/mol
Exact Mass550.27
IUPAC Name(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide
SMILESCCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)CO
InChIInChI=1S/C25H46N2O7S2/c1-6-24(2,3)22(33)23(34)27-13-12-20(31)26-14-16-36-35-15-8-10-18(29)9-7-11-19(30)21(32)25(4,5)17-28/h21-22,28,32-33H,6-17H2,1-5H3,(H,26,31)(H,27,34)/t21-,22-/m0/s1
InChIKeyGAFKUZHJCGRQFW-VXKWHMMOSA-N
XLogP2.26
TPSA153.03 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.78
LogP ≤ 52.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide 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

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] propanethioate
CID 146597968
S-[2-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]ethyl] 2-chloroethanethioate
CID 11314233
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 4-methyl-3-oxohexanethioate
CID 162512941
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
2-hydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]pentanamide
CID 123282459
2,4-dihydroxy-N-[3-(3-hydroxypropylamino)-3-oxopropyl]-3,3-dimethylbutanamide
CID 74426646
(3Z,6Z,9Z,12Z,15Z,18Z)-N-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethylpentanoyl]amino]propanoylamino]ethyldisulfanyl]ethyl]henicosa-3,6,9,12,15,18-hexaenamide
CID 90316958
2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(2-sulfanylethylamino)propyl]butanamide;sulfane
CID 130431622
S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] hex-2-ynethioate
CID 164888875
(2R)-2-hydroxy-N-[3-[2-[2-[3-[[(2R)-2-hydroxy-3,3-dimethyl-4-(3-oxobutanoylamino)butanoyl]amino]propanoylamino]ethyldisulfanyl]ethylamino]-3-oxopropyl]-3,3-dimethyl-4-(3-oxobutanoylamino)butanamide
CID 53344045
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(3-propan-2-yloxypropylamino)propyl]butanamide
CID 25172212

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide?
The IUPAC name of (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide (CID 164984950) is (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide.
What is the SMILES notation for (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide?
The canonical SMILES for (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide is CCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCCC(=O)CCCC(=O)[C@H](O)C(C)(C)CO.
What is the InChIKey of (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide?
The InChIKey is GAFKUZHJCGRQFW-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H46N2O7S2/c1-6-24(2,3)22(33)23(34)27-13-12-20(31)26-14-16-36-35-15-8-10-18(29)9-7-11-19(30)21(32)25(4,5)17-28/h21-22,28,32-33H,6-17H2,1-5H3,(H,26,31)(H,27,34)/t21-,22-/m0/s1.
What are the key properties of (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide?
(2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide has a molecular weight of 550.78 g/mol, XLogP of 2.26, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-[2-[[(9R)-9,11-dihydroxy-10,10-dimethyl-4,8-dioxoundecyl]disulfanyl]ethylamino]-3-oxopropyl]-2-hydroxy-3,3-dimethylpentanamide is sourced from PubChem (CID 164984950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).