(2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide

C34H70N4O8S2Si2 — CID 162512972

IUPAC(2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCNCCSSCCNCCC(=O)NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO
InChIInChI=1S/C34H70N4O8S2Si2/c1-31(2,3)49(11,12)45-27(33(7,8)23-39)29(43)37-25(41)15-17-35-19-21-47-48-22-20-36-18-16-26(42)38-30(44)28(34(9,10)24-40)46-50(13,14)32(4,5)6/h27-28,35-36,39-40H,15-24H2,1-14H3,(H,37,41,43)(H,38,42,44)/t27-,28-/m0/s1
InChIKeyVUSJHUOAXXGJMZ-NSOVKSMOSA-N
MW783.26 g/mol
LogP4.43
Rot. Bonds23

About (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide (PubChem CID 162512972) has the molecular formula C34H70N4O8S2Si2 and a molecular weight of 783.26 g/mol. Its IUPAC name is (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide.

Molecular Properties

Compound Name(2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide
PubChem CID162512972
Molecular FormulaC34H70N4O8S2Si2
Molecular Weight783.26 g/mol
Exact Mass782.42
IUPAC Name(2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide
SMILESCC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCNCCSSCCNCCC(=O)NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO
InChIInChI=1S/C34H70N4O8S2Si2/c1-31(2,3)49(11,12)45-27(33(7,8)23-39)29(43)37-25(41)15-17-35-19-21-47-48-22-20-36-18-16-26(42)38-30(44)28(34(9,10)24-40)46-50(13,14)32(4,5)6/h27-28,35-36,39-40H,15-24H2,1-14H3,(H,37,41,43)(H,38,42,44)/t27-,28-/m0/s1
InChIKeyVUSJHUOAXXGJMZ-NSOVKSMOSA-N
XLogP4.43
TPSA175.32 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds23
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.26
LogP ≤ 54.43
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide with MolForge

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Related Compounds

(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-N-methoxy-N,3,3-trimethylbutanamide
CID 11109525
(2R)-2-[tert-butyl(dimethyl)silyl]oxypropanoic acid
CID 14358757
(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid
CID 87423006
(3S)-1,1-dibromo-3-[tert-butyl(dimethyl)silyl]oxybutan-2-one
CID 10970420
(2S,4R,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4-methyloctan-3-one
CID 102064835
tert-butyl-dimethyl-(3-methylbut-3-en-2-yloxy)silane
CID 15935934
[(2R)-1-[[3-(2-acetylsulfanylethylamino)-3-oxopropyl]amino]-4-hydroxy-3,3-dimethyl-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 74763348
[(3R)-4-[[3-(2-benzylsulfanylethylamino)-3-oxopropyl]amino]-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-oxobutyl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 90184176
methyl 5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
CID 74025798
(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
3-[tert-butyl(dimethyl)silyl]oxy-2-diazobutanoic acid
CID 57177157
4-[tert-butyl(dimethyl)silyl]oxypent-1-en-3-one
CID 553195

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide?
The IUPAC name of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide (CID 162512972) is (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide.
What is the SMILES notation for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide?
The canonical SMILES for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide is CC(C)(CO)[C@@H](O[Si](C)(C)C(C)(C)C)C(=O)NC(=O)CCNCCSSCCNCCC(=O)NC(=O)[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)CO.
What is the InChIKey of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide?
The InChIKey is VUSJHUOAXXGJMZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H70N4O8S2Si2/c1-31(2,3)49(11,12)45-27(33(7,8)23-39)29(43)37-25(41)15-17-35-19-21-47-48-22-20-36-18-16-26(42)38-30(44)28(34(9,10)24-40)46-50(13,14)32(4,5)6/h27-28,35-36,39-40H,15-24H2,1-14H3,(H,37,41,43)(H,38,42,44)/t27-,28-/m0/s1.
What are the key properties of (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide?
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide has a molecular weight of 783.26 g/mol, XLogP of 4.43, 23 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[tert-butyl(dimethyl)silyl]oxy-N-[3-[2-[2-[[3-[[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-3,3-dimethylbutanoyl]amino]-3-oxopropyl]amino]ethyldisulfanyl]ethylamino]propanoyl]-4-hydroxy-3,3-dimethylbutanamide is sourced from PubChem (CID 162512972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).