benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate

C38H46N2O4Si — CID 173248538

IUPACbenzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate
SMILESC[SiH](C)OC([C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C38H46N2O4Si/c1-37(2,3)35(44-45(4)5)33(39-36(42)43-28-29-18-10-6-11-19-29)26-27-34(41)40-38(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,33,35,45H,26-28H2,1-5H3,(H,39,42)(H,40,41)/t33-,35?/m0/s1
InChIKeyUYKLDBRDDLQQND-ITLBEBSESA-N
MW622.88 g/mol
LogP7.58
Rot. Bonds13

About benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate

benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate (PubChem CID 173248538) has the molecular formula C38H46N2O4Si and a molecular weight of 622.88 g/mol. Its IUPAC name is benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate
PubChem CID173248538
Molecular FormulaC38H46N2O4Si
Molecular Weight622.88 g/mol
Exact Mass622.32
IUPAC Namebenzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate
SMILESC[SiH](C)OC([C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C38H46N2O4Si/c1-37(2,3)35(44-45(4)5)33(39-36(42)43-28-29-18-10-6-11-19-29)26-27-34(41)40-38(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,33,35,45H,26-28H2,1-5H3,(H,39,42)(H,40,41)/t33-,35?/m0/s1
InChIKeyUYKLDBRDDLQQND-ITLBEBSESA-N
XLogP7.58
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.88
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-2-hydroxy-1-nitro-6-oxo-6-(tritylamino)hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10653038
benzyl (2S)-4-oxo-2-(phenylmethoxycarbonylaminomethyl)-4-(tritylamino)butanoate
CID 11157796
benzyl N-[1-[[(3R)-3-methyl-4-[(2-methylpropan-2-yl)oxy]butyl]amino]-1,4-dioxo-4-(tritylamino)butan-2-yl]carbamate
CID 158370703
benzyl N-[(2S,3R)-3-hydroxy-2-phenylbutan-2-yl]carbamate
CID 11208783
(3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 91182663
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[(3S)-1-amino-4-methyl-1-oxopentan-3-yl]carbamate
CID 54429154
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
(2S,3S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 70070486
(2S)-2-tert-butyl-3-(phenylmethoxycarbonylamino)butanedioic acid
CID 87673023
(3S)-2,2-dimethyl-3-phenyl-3-(phenylmethoxycarbonylamino)propanoic acid
CID 124868117

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate?
The IUPAC name of benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate (CID 173248538) is benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate?
The canonical SMILES for benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate is C[SiH](C)OC([C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate?
The InChIKey is UYKLDBRDDLQQND-ITLBEBSESA-N. The full InChI is InChI=1S/C38H46N2O4Si/c1-37(2,3)35(44-45(4)5)33(39-36(42)43-28-29-18-10-6-11-19-29)26-27-34(41)40-38(30-20-12-7-13-21-30,31-22-14-8-15-23-31)32-24-16-9-17-25-32/h6-25,33,35,45H,26-28H2,1-5H3,(H,39,42)(H,40,41)/t33-,35?/m0/s1.
What are the key properties of benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate?
benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate has a molecular weight of 622.88 g/mol, XLogP of 7.58, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4S)-5-dimethylsilyloxy-6,6-dimethyl-1-oxo-1-(tritylamino)heptan-4-yl]carbamate is sourced from PubChem (CID 173248538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).