benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate

C24H30F3N3O4 — CID 118184312

IUPACbenzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@H](N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4/c1-15(2)20(30-23(33)34-14-18-7-5-4-6-8-18)21(24(25,26)27)28-16(3)22(32)29-19-11-9-17(13-31)10-12-19/h4-12,15-16,20-21,28,31H,13-14H2,1-3H3,(H,29,32)(H,30,33)/t16-,20-,21-/m0/s1
InChIKeyPEOXWZRNKZPWHB-NDXORKPFSA-N
MW481.52 g/mol
LogP3.98
Rot. Bonds10

About benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate

benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate (PubChem CID 118184312) has the molecular formula C24H30F3N3O4 and a molecular weight of 481.52 g/mol. Its IUPAC name is benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate
PubChem CID118184312
Molecular FormulaC24H30F3N3O4
Molecular Weight481.52 g/mol
Exact Mass481.22
IUPAC Namebenzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)[C@H](N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(F)(F)F
InChIInChI=1S/C24H30F3N3O4/c1-15(2)20(30-23(33)34-14-18-7-5-4-6-8-18)21(24(25,26)27)28-16(3)22(32)29-19-11-9-17(13-31)10-12-19/h4-12,15-16,20-21,28,31H,13-14H2,1-3H3,(H,29,32)(H,30,33)/t16-,20-,21-/m0/s1
InChIKeyPEOXWZRNKZPWHB-NDXORKPFSA-N
XLogP3.98
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.52
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate?
The IUPAC name of benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate (CID 118184312) is benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)[C@H](N[C@@H](C)C(=O)Nc1ccc(CO)cc1)C(F)(F)F.
What is the InChIKey of benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate?
The InChIKey is PEOXWZRNKZPWHB-NDXORKPFSA-N. The full InChI is InChI=1S/C24H30F3N3O4/c1-15(2)20(30-23(33)34-14-18-7-5-4-6-8-18)21(24(25,26)27)28-16(3)22(32)29-19-11-9-17(13-31)10-12-19/h4-12,15-16,20-21,28,31H,13-14H2,1-3H3,(H,29,32)(H,30,33)/t16-,20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate?
benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate has a molecular weight of 481.52 g/mol, XLogP of 3.98, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S,3S)-1,1,1-trifluoro-2-[[(2S)-1-[4-(hydroxymethyl)anilino]-1-oxopropan-2-yl]amino]-4-methylpentan-3-yl]carbamate is sourced from PubChem (CID 118184312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).