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

C27H37N5O4 — CID 44567662

IUPACbenzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
SMILESCCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)OCc3ccccc3)nn2)O1
InChIInChI=1S/C27H37N5O4/c1-5-31(6-2)26(33)21(4)25-15-14-24(36-25)17-20(3)32-18-23(29-30-32)13-10-16-28-27(34)35-19-22-11-8-7-9-12-22/h7-9,11-12,18,20-21,24-25H,5-6,14-17,19H2,1-4H3,(H,28,34)/t20-,21-,24+,25-/m1/s1
InChIKeyKEMJNOVEKZHSGY-KZKYLIHBSA-N
MW495.62 g/mol
LogP3.56
Rot. Bonds10

About benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-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-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate (PubChem CID 44567662) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-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-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
PubChem CID44567662
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Namebenzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate
SMILESCCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)OCc3ccccc3)nn2)O1
InChIInChI=1S/C27H37N5O4/c1-5-31(6-2)26(33)21(4)25-15-14-24(36-25)17-20(3)32-18-23(29-30-32)13-10-16-28-27(34)35-19-22-11-8-7-9-12-22/h7-9,11-12,18,20-21,24-25H,5-6,14-17,19H2,1-4H3,(H,28,34)/t20-,21-,24+,25-/m1/s1
InChIKeyKEMJNOVEKZHSGY-KZKYLIHBSA-N
XLogP3.56
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-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-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate (CID 44567662) is benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-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-(diethylamino)-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-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate is CCN(CC)C(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#CCNC(=O)OCc3ccccc3)nn2)O1.
What is the InChIKey of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate?
The InChIKey is KEMJNOVEKZHSGY-KZKYLIHBSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-5-31(6-2)26(33)21(4)25-15-14-24(36-25)17-20(3)32-18-23(29-30-32)13-10-16-28-27(34)35-19-22-11-8-7-9-12-22/h7-9,11-12,18,20-21,24-25H,5-6,14-17,19H2,1-4H3,(H,28,34)/t20-,21-,24+,25-/m1/s1.
What are the key properties of benzyl N-[3-[1-[(2R)-1-[(2S,5R)-5-[(2R)-1-(diethylamino)-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-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate has a molecular weight of 495.62 g/mol, XLogP of 3.56, 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-(diethylamino)-1-oxopropan-2-yl]oxolan-2-yl]propan-2-yl]triazol-4-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 44567662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).