tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C35H51ClN2O4Si — CID 58139560

IUPACtert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H51ClN2O4Si/c1-26(36)23-24-27(18-17-25-37-31(39)30(33(2,3)4)38-32(40)41-34(5,6)7)42-43(35(8,9)10,28-19-13-11-14-20-28)29-21-15-12-16-22-29/h11-17,19-23,25,27,30H,18,24H2,1-10H3,(H,37,39)(H,38,40)/b25-17-,26-23+/t27-,30-/m1/s1
InChIKeyDZTIKGCQOAAGRF-DCKIRFRMSA-N
MW627.34 g/mol
LogP7.42
Rot. Bonds11

About tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58139560) has the molecular formula C35H51ClN2O4Si and a molecular weight of 627.34 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID58139560
Molecular FormulaC35H51ClN2O4Si
Molecular Weight627.34 g/mol
Exact Mass626.33
IUPAC Nametert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C35H51ClN2O4Si/c1-26(36)23-24-27(18-17-25-37-31(39)30(33(2,3)4)38-32(40)41-34(5,6)7)42-43(35(8,9)10,28-19-13-11-14-20-28)29-21-15-12-16-22-29/h11-17,19-23,25,27,30H,18,24H2,1-10H3,(H,37,39)(H,38,40)/b25-17-,26-23+/t27-,30-/m1/s1
InChIKeyDZTIKGCQOAAGRF-DCKIRFRMSA-N
XLogP7.42
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.34
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58139560) is tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C/C(Cl)=C\C[C@@H](C/C=C\NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is DZTIKGCQOAAGRF-DCKIRFRMSA-N. The full InChI is InChI=1S/C35H51ClN2O4Si/c1-26(36)23-24-27(18-17-25-37-31(39)30(33(2,3)4)38-32(40)41-34(5,6)7)42-43(35(8,9)10,28-19-13-11-14-20-28)29-21-15-12-16-22-29/h11-17,19-23,25,27,30H,18,24H2,1-10H3,(H,37,39)(H,38,40)/b25-17-,26-23+/t27-,30-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 627.34 g/mol, XLogP of 7.42, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(1Z,4R,6E)-4-[tert-butyl(diphenyl)silyl]oxy-7-chloroocta-1,6-dienyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58139560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).