benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

C36H55NO5 — CID 56840455

IUPACbenzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1[C@H](CO)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H55NO5/c1-4-5-6-7-8-9-10-11-12-13-14-21-26-33-34(42-36(2,3)41-33)32(28-38)37(27-30-22-17-15-18-23-30)35(39)40-29-31-24-19-16-20-25-31/h15-20,22-25,32-34,38H,4-14,21,26-29H2,1-3H3/t32-,33-,34-/m0/s1
InChIKeySMQKWGPGRQVGTO-AFEGWXKPSA-N
MW581.84 g/mol
LogP8.80
Rot. Bonds20

About benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate

benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (PubChem CID 56840455) has the molecular formula C36H55NO5 and a molecular weight of 581.84 g/mol. Its IUPAC name is benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
PubChem CID56840455
Molecular FormulaC36H55NO5
Molecular Weight581.84 g/mol
Exact Mass581.41
IUPAC Namebenzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate
SMILESCCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1[C@H](CO)N(Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C36H55NO5/c1-4-5-6-7-8-9-10-11-12-13-14-21-26-33-34(42-36(2,3)41-33)32(28-38)37(27-30-22-17-15-18-23-30)35(39)40-29-31-24-19-16-20-25-31/h15-20,22-25,32-34,38H,4-14,21,26-29H2,1-3H3/t32-,33-,34-/m0/s1
InChIKeySMQKWGPGRQVGTO-AFEGWXKPSA-N
XLogP8.80
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.84
LogP ≤ 58.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The IUPAC name of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate (CID 56840455) is benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate.
What is the SMILES notation for benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The canonical SMILES for benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is CCCCCCCCCCCCCC[C@@H]1OC(C)(C)O[C@H]1[C@H](CO)N(Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
The InChIKey is SMQKWGPGRQVGTO-AFEGWXKPSA-N. The full InChI is InChI=1S/C36H55NO5/c1-4-5-6-7-8-9-10-11-12-13-14-21-26-33-34(42-36(2,3)41-33)32(28-38)37(27-30-22-17-15-18-23-30)35(39)40-29-31-24-19-16-20-25-31/h15-20,22-25,32-34,38H,4-14,21,26-29H2,1-3H3/t32-,33-,34-/m0/s1.
What are the key properties of benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate?
benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate has a molecular weight of 581.84 g/mol, XLogP of 8.80, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-benzyl-N-[(1S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]carbamate is sourced from PubChem (CID 56840455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).