benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate

C35H59N3O5 — CID 15488862

IUPACbenzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate
SMILESCCCCCCCCCCCC[C@H](CC[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@H]1COC)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H59N3O5/c1-5-6-7-8-9-10-11-12-13-17-21-30(36-34(39)41-26-29-19-15-14-16-20-29)23-24-33-32(28-42-35(2,3)43-33)37-38-25-18-22-31(38)27-40-4/h14-16,19-20,30-31,33H,5-13,17-18,21-28H2,1-4H3,(H,36,39)/b37-32+/t30-,31+,33+/m1/s1
InChIKeyOPFPDNPRTPWXLH-QQEXKHDXSA-N
MW601.87 g/mol
LogP7.99
Rot. Bonds20

About benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate

benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate (PubChem CID 15488862) has the molecular formula C35H59N3O5 and a molecular weight of 601.87 g/mol. Its IUPAC name is benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate
PubChem CID15488862
Molecular FormulaC35H59N3O5
Molecular Weight601.87 g/mol
Exact Mass601.45
IUPAC Namebenzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate
SMILESCCCCCCCCCCCC[C@H](CC[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@H]1COC)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H59N3O5/c1-5-6-7-8-9-10-11-12-13-17-21-30(36-34(39)41-26-29-19-15-14-16-20-29)23-24-33-32(28-42-35(2,3)43-33)37-38-25-18-22-31(38)27-40-4/h14-16,19-20,30-31,33H,5-13,17-18,21-28H2,1-4H3,(H,36,39)/b37-32+/t30-,31+,33+/m1/s1
InChIKeyOPFPDNPRTPWXLH-QQEXKHDXSA-N
XLogP7.99
TPSA81.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate with MolForge

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Related Compounds

ethyl 2-[(4S,5E)-5-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]acetate
CID 177476406
ethyl (3S)-3-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]-3-phenylpropanoate
CID 177430587
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
benzyl N-undec-1-en-4-ylcarbamate
CID 10924709
cyclohexyl (3R)-3-(phenylmethoxycarbonylamino)nonane-1-sulfonate
CID 11553966
benzyl N-[(2S,3S)-1,3-dihydroxytridecan-2-yl]carbamate
CID 140979955
benzyl N-[(1S)-2-amino-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxoethyl]carbamate
CID 13388547
benzyl N-(1-piperidin-1-ylheptan-4-yl)carbamate
CID 70111942
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
benzyl (3S)-3-(butoxycarbonylamino)-4-methoxybutanoate
CID 151158685
benzyl N-[(R)-(2,2-dimethyl-1,3-dioxolan-4-yl)-(4-methoxyphenyl)methyl]carbamate
CID 102287259
(2S)-1-[(2S)-2-[methoxy-[(2R)-2-(phenylmethoxycarbonylamino)hexyl]phosphoryl]oxypropanoyl]pyrrolidine-2-carboxylic acid
CID 88617837

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate (CID 15488862) is benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate is CCCCCCCCCCCC[C@H](CC[C@@H]1OC(C)(C)OC/C1=N\N1CCC[C@H]1COC)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate?
The InChIKey is OPFPDNPRTPWXLH-QQEXKHDXSA-N. The full InChI is InChI=1S/C35H59N3O5/c1-5-6-7-8-9-10-11-12-13-17-21-30(36-34(39)41-26-29-19-15-14-16-20-29)23-24-33-32(28-42-35(2,3)43-33)37-38-25-18-22-31(38)27-40-4/h14-16,19-20,30-31,33H,5-13,17-18,21-28H2,1-4H3,(H,36,39)/b37-32+/t30-,31+,33+/m1/s1.
What are the key properties of benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate?
benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate has a molecular weight of 601.87 g/mol, XLogP of 7.99, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-1-[(4S,5E)-5-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-2,2-dimethyl-1,3-dioxan-4-yl]pentadecan-3-yl]carbamate is sourced from PubChem (CID 15488862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).