tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

About tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 70820834) has the molecular formula C33H50N2O4Si and a molecular weight of 566.86 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name	tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID	70820834
Molecular Formula	C33H50N2O4Si
Molecular Weight	566.86 g/mol
Exact Mass	566.35
IUPAC Name	tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILES	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
InChI	InChI=1S/C33H50N2O4Si/c1-10-25(18-17-23-34-29(36)28(31(2,3)4)35-30(37)39-32(5,6)7)24-33(8,9)40(38,26-19-13-11-14-20-26)27-21-15-12-16-22-27/h11-17,19-23,25,28,38H,10,18,24H2,1-9H3,(H,34,36)(H,35,37)/b23-17-/t25-,28+/m0/s1
InChIKey	OICKITLBTDESQO-RTMPOHEGSA-N
XLogP	5.89
TPSA	87.66 Å²
H-Bond Donors	3
H-Bond Acceptors	4
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.86
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 70820834) is tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is 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,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is OICKITLBTDESQO-RTMPOHEGSA-N. The full InChI is InChI=1S/C33H50N2O4Si/c1-10-25(18-17-23-34-29(36)28(31(2,3)4)35-30(37)39-32(5,6)7)24-33(8,9)40(38,26-19-13-11-14-20-26)27-21-15-12-16-22-27/h11-17,19-23,25,28,38H,10,18,24H2,1-9H3,(H,34,36)(H,35,37)/b23-17-/t25-,28+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[[(Z,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 566.86 g/mol, XLogP of 5.89, 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,4S)-4-ethyl-6-[hydroxy(diphenyl)silyl]-6-methylhept-1-enyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70820834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).