benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate

C31H37N5O4 — CID 44567692

IUPACbenzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCNC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C31H37N5O4/c1-23(19-28-16-17-29(40-28)24(2)30(37)35(3)20-25-11-6-4-7-12-25)36-21-27(33-34-36)15-10-18-32-31(38)39-22-26-13-8-5-9-14-26/h4-9,11-14,21,23-24,28-29H,16-20,22H2,1-3H3,(H,32,38)/t23-,24-,28+,29-/m1/s1
InChIKeyUIRBWFYIMWZWPJ-VZTBDOQQSA-N
MW543.67 g/mol
LogP4.35
Rot. Bonds10

About benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate

benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate (PubChem CID 44567692) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
PubChem CID44567692
Molecular FormulaC31H37N5O4
Molecular Weight543.67 g/mol
Exact Mass543.28
IUPAC Namebenzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
SMILESC[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCNC(=O)OCc2ccccc2)nn1
InChIInChI=1S/C31H37N5O4/c1-23(19-28-16-17-29(40-28)24(2)30(37)35(3)20-25-11-6-4-7-12-25)36-21-27(33-34-36)15-10-18-32-31(38)39-22-26-13-8-5-9-14-26/h4-9,11-14,21,23-24,28-29H,16-20,22H2,1-3H3,(H,32,38)/t23-,24-,28+,29-/m1/s1
InChIKeyUIRBWFYIMWZWPJ-VZTBDOQQSA-N
XLogP4.35
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.67
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate?
The IUPAC name of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate (CID 44567692) is benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate.
What is the SMILES notation for benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate?
The canonical SMILES for benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate is C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCNC(=O)OCc2ccccc2)nn1.
What is the InChIKey of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate?
The InChIKey is UIRBWFYIMWZWPJ-VZTBDOQQSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-23(19-28-16-17-29(40-28)24(2)30(37)35(3)20-25-11-6-4-7-12-25)36-21-27(33-34-36)15-10-18-32-31(38)39-22-26-13-8-5-9-14-26/h4-9,11-14,21,23-24,28-29H,16-20,22H2,1-3H3,(H,32,38)/t23-,24-,28+,29-/m1/s1.
What are the key properties of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate?
benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate has a molecular weight of 543.67 g/mol, XLogP of 4.35, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 44567692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).