[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate

C31H39F3N4O6 — CID 167455779

IUPAC[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate
SMILESCCCC[C@H](OC(=O)NC(c1ccccc1)C(F)(F)c1cccc(F)c1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)C(=O)NCC
InChIInChI=1S/C31H39F3N4O6/c1-3-5-14-24(28(41)37-23(25(39)29(42)35-4-2)17-20-15-16-36-27(20)40)44-30(43)38-26(19-10-7-6-8-11-19)31(33,34)21-12-9-13-22(32)18-21/h6-13,18,20,23-26,39H,3-5,14-17H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)/t20-,23+,24+,25+,26?/m1/s1
InChIKeyZVGYWUFKZBKEQE-UVBBAMKFSA-N
MW620.67 g/mol
LogP3.45
Rot. Bonds15

About [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate

[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate (PubChem CID 167455779) has the molecular formula C31H39F3N4O6 and a molecular weight of 620.67 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate
PubChem CID167455779
Molecular FormulaC31H39F3N4O6
Molecular Weight620.67 g/mol
Exact Mass620.28
IUPAC Name[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate
SMILESCCCC[C@H](OC(=O)NC(c1ccccc1)C(F)(F)c1cccc(F)c1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)C(=O)NCC
InChIInChI=1S/C31H39F3N4O6/c1-3-5-14-24(28(41)37-23(25(39)29(42)35-4-2)17-20-15-16-36-27(20)40)44-30(43)38-26(19-10-7-6-8-11-19)31(33,34)21-12-9-13-22(32)18-21/h6-13,18,20,23-26,39H,3-5,14-17H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)/t20-,23+,24+,25+,26?/m1/s1
InChIKeyZVGYWUFKZBKEQE-UVBBAMKFSA-N
XLogP3.45
TPSA145.86 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.67
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]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 [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate?
The IUPAC name of [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate (CID 167455779) is [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate.
What is the SMILES notation for [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate?
The canonical SMILES for [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate is CCCC[C@H](OC(=O)NC(c1ccccc1)C(F)(F)c1cccc(F)c1)C(=O)N[C@@H](C[C@H]1CCNC1=O)[C@H](O)C(=O)NCC.
What is the InChIKey of [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate?
The InChIKey is ZVGYWUFKZBKEQE-UVBBAMKFSA-N. The full InChI is InChI=1S/C31H39F3N4O6/c1-3-5-14-24(28(41)37-23(25(39)29(42)35-4-2)17-20-15-16-36-27(20)40)44-30(43)38-26(19-10-7-6-8-11-19)31(33,34)21-12-9-13-22(32)18-21/h6-13,18,20,23-26,39H,3-5,14-17H2,1-2H3,(H,35,42)(H,36,40)(H,37,41)(H,38,43)/t20-,23+,24+,25+,26?/m1/s1.
What are the key properties of [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate?
[(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate has a molecular weight of 620.67 g/mol, XLogP of 3.45, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3S)-4-(ethylamino)-3-hydroxy-4-oxo-1-[(3R)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-1-oxohexan-2-yl] N-[2,2-difluoro-2-(3-fluorophenyl)-1-phenylethyl]carbamate is sourced from PubChem (CID 167455779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).