tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H50N2O4Si — CID 70820833

IUPACtert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H50N2O4Si/c1-10-11-19-27(20-18-25-36-31(38)30(33(2,3)4)37-32(39)41-34(5,6)7)26-35(8,9)42(40,28-21-14-12-15-22-28)29-23-16-13-17-24-29/h12-18,21-25,27,30,40H,19-20,26H2,1-9H3,(H,36,38)(H,37,39)/b25-18-/t27-,30+/m0/s1
InChIKeyDSCZPRLRQSRSRC-VJMNJCEASA-N
MW590.88 g/mol
LogP5.90
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70820833) has the molecular formula C35H50N2O4Si and a molecular weight of 590.88 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID70820833
Molecular FormulaC35H50N2O4Si
Molecular Weight590.88 g/mol
Exact Mass590.35
IUPAC Nametert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C35H50N2O4Si/c1-10-11-19-27(20-18-25-36-31(38)30(33(2,3)4)37-32(39)41-34(5,6)7)26-35(8,9)42(40,28-21-14-12-15-22-28)29-23-16-13-17-24-29/h12-18,21-25,27,30,40H,19-20,26H2,1-9H3,(H,36,38)(H,37,39)/b25-18-/t27-,30+/m0/s1
InChIKeyDSCZPRLRQSRSRC-VJMNJCEASA-N
XLogP5.90
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70820833) is tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC#CC[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)CC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DSCZPRLRQSRSRC-VJMNJCEASA-N. The full InChI is InChI=1S/C35H50N2O4Si/c1-10-11-19-27(20-18-25-36-31(38)30(33(2,3)4)37-32(39)41-34(5,6)7)26-35(8,9)42(40,28-21-14-12-15-22-28)29-23-16-13-17-24-29/h12-18,21-25,27,30,40H,19-20,26H2,1-9H3,(H,36,38)(H,37,39)/b25-18-/t27-,30+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 590.88 g/mol, XLogP of 5.90, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(Z,4R)-4-[2-[hydroxy(diphenyl)silyl]-2-methylpropyl]oct-1-en-6-ynyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70820833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).