(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid

C38H40FN5O8 — CID 90278960

IUPAC(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)Nc1ncccc1CC[C@@H]1CN(C(=O)O)[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40FN5O8/c1-50-37(47)42-33(32(26-9-4-2-5-10-26)27-11-6-3-7-12-27)35(45)43-34-28(13-8-20-40-34)16-19-31-22-44(38(48)49)30(23-51-31)24-52-36(46)41-21-25-14-17-29(39)18-15-25/h2-15,17-18,20,30-33H,16,19,21-24H2,1H3,(H,41,46)(H,42,47)(H,48,49)(H,40,43,45)/t30-,31+,33-/m0/s1
InChIKeyNKTOALNWJCHTJP-PZWMIYICSA-N
MW713.76 g/mol
LogP5.32
Rot. Bonds13

About (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid

(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid (PubChem CID 90278960) has the molecular formula C38H40FN5O8 and a molecular weight of 713.76 g/mol. Its IUPAC name is (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid
PubChem CID90278960
Molecular FormulaC38H40FN5O8
Molecular Weight713.76 g/mol
Exact Mass713.29
IUPAC Name(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)Nc1ncccc1CC[C@@H]1CN(C(=O)O)[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40FN5O8/c1-50-37(47)42-33(32(26-9-4-2-5-10-26)27-11-6-3-7-12-27)35(45)43-34-28(13-8-20-40-34)16-19-31-22-44(38(48)49)30(23-51-31)24-52-36(46)41-21-25-14-17-29(39)18-15-25/h2-15,17-18,20,30-33H,16,19,21-24H2,1H3,(H,41,46)(H,42,47)(H,48,49)(H,40,43,45)/t30-,31+,33-/m0/s1
InChIKeyNKTOALNWJCHTJP-PZWMIYICSA-N
XLogP5.32
TPSA168.42 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.76
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid (CID 90278960) is (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid is COC(=O)N[C@H](C(=O)Nc1ncccc1CC[C@@H]1CN(C(=O)O)[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid?
The InChIKey is NKTOALNWJCHTJP-PZWMIYICSA-N. The full InChI is InChI=1S/C38H40FN5O8/c1-50-37(47)42-33(32(26-9-4-2-5-10-26)27-11-6-3-7-12-27)35(45)43-34-28(13-8-20-40-34)16-19-31-22-44(38(48)49)30(23-51-31)24-52-36(46)41-21-25-14-17-29(39)18-15-25/h2-15,17-18,20,30-33H,16,19,21-24H2,1H3,(H,41,46)(H,42,47)(H,48,49)(H,40,43,45)/t30-,31+,33-/m0/s1.
What are the key properties of (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid?
(2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid has a molecular weight of 713.76 g/mol, XLogP of 5.32, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 90278960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).