benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate

C31H36FN7O5 — CID 118184430

IUPACbenzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate
SMILESNC(=O)NCCCC(C(=O)Nc1ccc(CO)cc1)N1C=C([C@@H](Cc2ccc(F)cc2)NC(=O)OCc2ccccc2)NN1
InChIInChI=1S/C31H36FN7O5/c32-24-12-8-21(9-13-24)17-26(36-31(43)44-20-23-5-2-1-3-6-23)27-18-39(38-37-27)28(7-4-16-34-30(33)42)29(41)35-25-14-10-22(19-40)11-15-25/h1-3,5-6,8-15,18,26,28,37-38,40H,4,7,16-17,19-20H2,(H,35,41)(H,36,43)(H3,33,34,42)/t26-,28?/m1/s1
InChIKeyOOXIYHDMWJVWIK-HSLSYKTRSA-N
MW605.67 g/mol
LogP2.78
Rot. Bonds14

About benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate

benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate (PubChem CID 118184430) has the molecular formula C31H36FN7O5 and a molecular weight of 605.67 g/mol. Its IUPAC name is benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate
PubChem CID118184430
Molecular FormulaC31H36FN7O5
Molecular Weight605.67 g/mol
Exact Mass605.28
IUPAC Namebenzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate
SMILESNC(=O)NCCCC(C(=O)Nc1ccc(CO)cc1)N1C=C([C@@H](Cc2ccc(F)cc2)NC(=O)OCc2ccccc2)NN1
InChIInChI=1S/C31H36FN7O5/c32-24-12-8-21(9-13-24)17-26(36-31(43)44-20-23-5-2-1-3-6-23)27-18-39(38-37-27)28(7-4-16-34-30(33)42)29(41)35-25-14-10-22(19-40)11-15-25/h1-3,5-6,8-15,18,26,28,37-38,40H,4,7,16-17,19-20H2,(H,35,41)(H,36,43)(H3,33,34,42)/t26-,28?/m1/s1
InChIKeyOOXIYHDMWJVWIK-HSLSYKTRSA-N
XLogP2.78
TPSA170.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 52.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate?
The IUPAC name of benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate (CID 118184430) is benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate is NC(=O)NCCCC(C(=O)Nc1ccc(CO)cc1)N1C=C([C@@H](Cc2ccc(F)cc2)NC(=O)OCc2ccccc2)NN1.
What is the InChIKey of benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate?
The InChIKey is OOXIYHDMWJVWIK-HSLSYKTRSA-N. The full InChI is InChI=1S/C31H36FN7O5/c32-24-12-8-21(9-13-24)17-26(36-31(43)44-20-23-5-2-1-3-6-23)27-18-39(38-37-27)28(7-4-16-34-30(33)42)29(41)35-25-14-10-22(19-40)11-15-25/h1-3,5-6,8-15,18,26,28,37-38,40H,4,7,16-17,19-20H2,(H,35,41)(H,36,43)(H3,33,34,42)/t26-,28?/m1/s1.
What are the key properties of benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate?
benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate has a molecular weight of 605.67 g/mol, XLogP of 2.78, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-1-[3-[(2S)-5-(carbamoylamino)-1-[4-(hydroxymethyl)anilino]-1-oxopentan-2-yl]-1,2-dihydrotriazol-5-yl]-2-(4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 118184430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).