(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

C30H52N6O10S2 — CID 53344045

IUPAC(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
SMILESCC(=O)CC(=O)NCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CNC(=O)CC(C)=O
InChIInChI=1S/C30H52N6O10S2/c1-19(37)15-23(41)35-17-29(3,4)25(43)27(45)33-9-7-21(39)31-11-13-47-48-14-12-32-22(40)8-10-34-28(46)26(44)30(5,6)18-36-24(42)16-20(2)38/h25-26,43-44H,7-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,45)(H,34,46)(H,35,41)(H,36,42)/t25-,26-/m0/s1
InChIKeyTYYTWJXKSBUDOI-UIOOFZCWSA-N
MW720.91 g/mol
LogP-1.42
Rot. Bonds25

About (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

(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 (PubChem CID 53344045) has the molecular formula C30H52N6O10S2 and a molecular weight of 720.91 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53344045
Molecular FormulaC30H52N6O10S2
Molecular Weight720.91 g/mol
Exact Mass720.32
IUPAC Name(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
SMILESCC(=O)CC(=O)NCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CNC(=O)CC(C)=O
InChIInChI=1S/C30H52N6O10S2/c1-19(37)15-23(41)35-17-29(3,4)25(43)27(45)33-9-7-21(39)31-11-13-47-48-14-12-32-22(40)8-10-34-28(46)26(44)30(5,6)18-36-24(42)16-20(2)38/h25-26,43-44H,7-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,45)(H,34,46)(H,35,41)(H,36,42)/t25-,26-/m0/s1
InChIKeyTYYTWJXKSBUDOI-UIOOFZCWSA-N
XLogP-1.42
TPSA249.20 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.91
LogP ≤ 5-1.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

S-[2-[3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 2-oxopropanethioate
CID 177478478
(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
(2S)-N-[3-(2-tert-butylsulfanylethylamino)-3-oxopropyl]-2-hydroxy-3,3-dimethylbutanamide
CID 58709671
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] propanethioate
CID 146597968
potassium (3R)-4-[[3-[2-[2-[[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]amino]ethyldisulfanyl]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutan-1-olate
CID 144639306
(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
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
ethane;2-hydroxy-4-methoxy-3,3-dimethyl-N-[3-oxo-3-(2-propylsulfanylethylamino)propyl]butanamide
CID 144975351
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
3-oxo-N-(3-oxobutyl)butanamide
CID 159841934

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)CC(=O)NCC(C)(C)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CNC(=O)CC(C)=O.
What is the InChIKey of (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?
The InChIKey is TYYTWJXKSBUDOI-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H52N6O10S2/c1-19(37)15-23(41)35-17-29(3,4)25(43)27(45)33-9-7-21(39)31-11-13-47-48-14-12-32-22(40)8-10-34-28(46)26(44)30(5,6)18-36-24(42)16-20(2)38/h25-26,43-44H,7-18H2,1-6H3,(H,31,39)(H,32,40)(H,33,45)(H,34,46)(H,35,41)(H,36,42)/t25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 720.91 g/mol, XLogP of -1.42, 25 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53344045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).