benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate

C38H41F4N3O7 — CID 122502930

IUPACbenzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate
SMILESCCC[C@](C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)cc2)nc(C(O)(CNC(=O)c2ccc(OC[C@@H](C)O)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C38H41F4N3O7/c1-5-17-36(3,45-35(48)52-22-25-9-7-6-8-10-25)28-19-30(26-11-14-29(39)15-12-26)44-33(20-28)37(49,38(40,41)42)23-43-34(47)27-13-16-31(32(18-27)50-4)51-21-24(2)46/h6-16,18-20,24,46,49H,5,17,21-23H2,1-4H3,(H,43,47)(H,45,48)/t24-,36+,37?/m1/s1
InChIKeyVRMXEQGHCIMNKH-DLTWSRSTSA-N
MW727.75 g/mol
LogP6.78
Rot. Bonds15

About benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate

benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate (PubChem CID 122502930) has the molecular formula C38H41F4N3O7 and a molecular weight of 727.75 g/mol. Its IUPAC name is benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate
PubChem CID122502930
Molecular FormulaC38H41F4N3O7
Molecular Weight727.75 g/mol
Exact Mass727.29
IUPAC Namebenzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate
SMILESCCC[C@](C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)cc2)nc(C(O)(CNC(=O)c2ccc(OC[C@@H](C)O)c(OC)c2)C(F)(F)F)c1
InChIInChI=1S/C38H41F4N3O7/c1-5-17-36(3,45-35(48)52-22-25-9-7-6-8-10-25)28-19-30(26-11-14-29(39)15-12-26)44-33(20-28)37(49,38(40,41)42)23-43-34(47)27-13-16-31(32(18-27)50-4)51-21-24(2)46/h6-16,18-20,24,46,49H,5,17,21-23H2,1-4H3,(H,43,47)(H,45,48)/t24-,36+,37?/m1/s1
InChIKeyVRMXEQGHCIMNKH-DLTWSRSTSA-N
XLogP6.78
TPSA139.24 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.75
LogP ≤ 56.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate (CID 122502930) is benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate is CCC[C@](C)(NC(=O)OCc1ccccc1)c1cc(-c2ccc(F)cc2)nc(C(O)(CNC(=O)c2ccc(OC[C@@H](C)O)c(OC)c2)C(F)(F)F)c1.
What is the InChIKey of benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate?
The InChIKey is VRMXEQGHCIMNKH-DLTWSRSTSA-N. The full InChI is InChI=1S/C38H41F4N3O7/c1-5-17-36(3,45-35(48)52-22-25-9-7-6-8-10-25)28-19-30(26-11-14-29(39)15-12-26)44-33(20-28)37(49,38(40,41)42)23-43-34(47)27-13-16-31(32(18-27)50-4)51-21-24(2)46/h6-16,18-20,24,46,49H,5,17,21-23H2,1-4H3,(H,43,47)(H,45,48)/t24-,36+,37?/m1/s1.
What are the key properties of benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate?
benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate has a molecular weight of 727.75 g/mol, XLogP of 6.78, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-[2-(4-fluorophenyl)-6-[1,1,1-trifluoro-2-hydroxy-3-[[4-[(2R)-2-hydroxypropoxy]-3-methoxybenzoyl]amino]propan-2-yl]-4-pyridinyl]pentan-2-yl]carbamate is sourced from PubChem (CID 122502930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).