benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate

C33H58N2O4Si — CID 56633741

IUPACbenzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate
SMILESCCCCNC(=O)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H58N2O4Si/c1-9-10-21-34-31(36)28(25(2)3)23-30(39-40(7,8)33(4,5)6)29(22-26-17-13-11-14-18-26)35-32(37)38-24-27-19-15-12-16-20-27/h12,15-16,19-20,25-26,28-30H,9-11,13-14,17-18,21-24H2,1-8H3,(H,34,36)(H,35,37)/t28-,29-,30-/m0/s1
InChIKeyJBMRSKBNLXWWMS-DTXPUJKBSA-N
MW574.92 g/mol
LogP8.22
Rot. Bonds15

About benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate

benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate (PubChem CID 56633741) has the molecular formula C33H58N2O4Si and a molecular weight of 574.92 g/mol. Its IUPAC name is benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate
PubChem CID56633741
Molecular FormulaC33H58N2O4Si
Molecular Weight574.92 g/mol
Exact Mass574.42
IUPAC Namebenzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate
SMILESCCCCNC(=O)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(C)C
InChIInChI=1S/C33H58N2O4Si/c1-9-10-21-34-31(36)28(25(2)3)23-30(39-40(7,8)33(4,5)6)29(22-26-17-13-11-14-18-26)35-32(37)38-24-27-19-15-12-16-20-27/h12,15-16,19-20,25-26,28-30H,9-11,13-14,17-18,21-24H2,1-8H3,(H,34,36)(H,35,37)/t28-,29-,30-/m0/s1
InChIKeyJBMRSKBNLXWWMS-DTXPUJKBSA-N
XLogP8.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.92
LogP ≤ 58.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate (CID 56633741) is benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate is CCCCNC(=O)[C@@H](C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](CC1CCCCC1)NC(=O)OCc1ccccc1)C(C)C.
What is the InChIKey of benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate?
The InChIKey is JBMRSKBNLXWWMS-DTXPUJKBSA-N. The full InChI is InChI=1S/C33H58N2O4Si/c1-9-10-21-34-31(36)28(25(2)3)23-30(39-40(7,8)33(4,5)6)29(22-26-17-13-11-14-18-26)35-32(37)38-24-27-19-15-12-16-20-27/h12,15-16,19-20,25-26,28-30H,9-11,13-14,17-18,21-24H2,1-8H3,(H,34,36)(H,35,37)/t28-,29-,30-/m0/s1.
What are the key properties of benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate?
benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate has a molecular weight of 574.92 g/mol, XLogP of 8.22, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S,5S)-5-(butylcarbamoyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-cyclohexyl-6-methylheptan-2-yl]carbamate is sourced from PubChem (CID 56633741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).