benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate

C19H22F3N3O5 — CID 170899457

IUPACbenzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22F3N3O5/c20-19(21,22)9-15(25-18(29)30-11-12-4-2-1-3-5-12)17(28)24-14(10-26)8-13-6-7-23-16(13)27/h1-5,10,13-15H,6-9,11H2,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1
InChIKeyWOLASFUAJDOHTE-KKUMJFAQSA-N
MW429.40 g/mol
LogP1.44
Rot. Bonds9

About benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate

benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate (PubChem CID 170899457) has the molecular formula C19H22F3N3O5 and a molecular weight of 429.40 g/mol. Its IUPAC name is benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
PubChem CID170899457
Molecular FormulaC19H22F3N3O5
Molecular Weight429.40 g/mol
Exact Mass429.15
IUPAC Namebenzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate
SMILESO=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(F)(F)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C19H22F3N3O5/c20-19(21,22)9-15(25-18(29)30-11-12-4-2-1-3-5-12)17(28)24-14(10-26)8-13-6-7-23-16(13)27/h1-5,10,13-15H,6-9,11H2,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1
InChIKeyWOLASFUAJDOHTE-KKUMJFAQSA-N
XLogP1.44
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-5-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]hexan-2-yl]carbamate
CID 166881821
benzyl N-[(1S)-1-cyclopropyl-2-[[(2S)-4,4-dimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-2-oxoethyl]carbamate;sulfane
CID 167612211
benzyl N-[3,3,4-trimethyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 156883934
benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
CID 143239745
(3-fluorophenyl)methyl N-[(2S)-3-cyclopropyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]propan-2-yl]carbamate
CID 164620821
2-phenylethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate
CID 170898224
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CID 155907150
benzyl N-[3-(4-hydroxyphenyl)-1-oxo-1-[[2-oxo-2-[[1-oxo-3-(2-oxopiperidin-3-yl)propan-2-yl]amino]ethyl]amino]propan-2-yl]carbamate
CID 145401591
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CID 155470348
benzyl N-[(2S)-4-naphthalen-1-yl-1-oxo-1-[[2-oxo-2-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]ethyl]amino]butan-2-yl]carbamate;2-methylpropane;molecular hydrogen
CID 155736191
(1-benzylcyclopropyl) N-[4-methyl-1-oxo-1-[[1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]pentan-2-yl]carbamate
CID 175379651
methyl (2S)-3-(2-oxopyrrolidin-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 90368623

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate (CID 170899457) is benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate is O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(F)(F)F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate?
The InChIKey is WOLASFUAJDOHTE-KKUMJFAQSA-N. The full InChI is InChI=1S/C19H22F3N3O5/c20-19(21,22)9-15(25-18(29)30-11-12-4-2-1-3-5-12)17(28)24-14(10-26)8-13-6-7-23-16(13)27/h1-5,10,13-15H,6-9,11H2,(H,23,27)(H,24,28)(H,25,29)/t13-,14-,15-/m0/s1.
What are the key properties of benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate?
benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate has a molecular weight of 429.40 g/mol, XLogP of 1.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4,4,4-trifluoro-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]butan-2-yl]carbamate is sourced from PubChem (CID 170899457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).