(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid

C38H40ClN3O6 — CID 130275569

IUPAC(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)O)C[C@@H](CCc2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40ClN3O6/c1-47-37(44)41-35(34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)36(43)40-33-15-9-8-10-27(33)19-23-32-25-42(38(45)46)24-31(48-32)22-18-26-16-20-30(39)21-17-26/h2-17,20-21,31-32,34-35H,18-19,22-25H2,1H3,(H,40,43)(H,41,44)(H,45,46)/t31-,32-,35+/m1/s1
InChIKeyNSBKQFRCCHMUKP-FAJRIDIVSA-N
MW670.21 g/mol
LogP7.15
Rot. Bonds12

About (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid

(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid (PubChem CID 130275569) has the molecular formula C38H40ClN3O6 and a molecular weight of 670.21 g/mol. Its IUPAC name is (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
PubChem CID130275569
Molecular FormulaC38H40ClN3O6
Molecular Weight670.21 g/mol
Exact Mass669.26
IUPAC Name(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
SMILESCOC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)O)C[C@@H](CCc2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H40ClN3O6/c1-47-37(44)41-35(34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)36(43)40-33-15-9-8-10-27(33)19-23-32-25-42(38(45)46)24-31(48-32)22-18-26-16-20-30(39)21-17-26/h2-17,20-21,31-32,34-35H,18-19,22-25H2,1H3,(H,40,43)(H,41,44)(H,45,46)/t31-,32-,35+/m1/s1
InChIKeyNSBKQFRCCHMUKP-FAJRIDIVSA-N
XLogP7.15
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.21
LogP ≤ 57.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid (CID 130275569) is (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN(C(=O)O)C[C@@H](CCc2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
The InChIKey is NSBKQFRCCHMUKP-FAJRIDIVSA-N. The full InChI is InChI=1S/C38H40ClN3O6/c1-47-37(44)41-35(34(28-11-4-2-5-12-28)29-13-6-3-7-14-29)36(43)40-33-15-9-8-10-27(33)19-23-32-25-42(38(45)46)24-31(48-32)22-18-26-16-20-30(39)21-17-26/h2-17,20-21,31-32,34-35H,18-19,22-25H2,1H3,(H,40,43)(H,41,44)(H,45,46)/t31-,32-,35+/m1/s1.
What are the key properties of (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
(2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid has a molecular weight of 670.21 g/mol, XLogP of 7.15, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[2-(4-chlorophenyl)ethyl]-6-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 130275569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).