(2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid

C31H35N3O7 — CID 90279216

IUPAC(2R,5R)-5-(hydroxymethyl)-2-[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@H](CO)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N3O7/c1-40-30(37)33-28(27(22-11-4-2-5-12-22)23-13-6-3-7-14-23)29(36)32-26-15-9-8-10-21(26)16-17-25-18-34(31(38)39)24(19-35)20-41-25/h2-15,24-25,27-28,35H,16-20H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t24-,25-,28+/m1/s1
InChIKeyZLDRIHBTAPIPKS-SKVJQKLOSA-N
MW561.64 g/mol
LogP3.85
Rot. Bonds10

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

(2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid (PubChem CID 90279216) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid
PubChem CID90279216
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(2R,5R)-5-(hydroxymethyl)-2-[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@H](CO)CO1)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H35N3O7/c1-40-30(37)33-28(27(22-11-4-2-5-12-22)23-13-6-3-7-14-23)29(36)32-26-15-9-8-10-21(26)16-17-25-18-34(31(38)39)24(19-35)20-41-25/h2-15,24-25,27-28,35H,16-20H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t24-,25-,28+/m1/s1
InChIKeyZLDRIHBTAPIPKS-SKVJQKLOSA-N
XLogP3.85
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
The IUPAC name of (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid (CID 90279216) is (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
The canonical SMILES for (2R,5R)-5-(hydroxymethyl)-2-[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@H](CO)CO1)C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
The InChIKey is ZLDRIHBTAPIPKS-SKVJQKLOSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-40-30(37)33-28(27(22-11-4-2-5-12-22)23-13-6-3-7-14-23)29(36)32-26-15-9-8-10-21(26)16-17-25-18-34(31(38)39)24(19-35)20-41-25/h2-15,24-25,27-28,35H,16-20H2,1H3,(H,32,36)(H,33,37)(H,38,39)/t24-,25-,28+/m1/s1.
What are the key properties of (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid?
(2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid has a molecular weight of 561.64 g/mol, XLogP of 3.85, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-5-(hydroxymethyl)-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]phenyl]ethyl]morpholine-4-carboxylic acid is sourced from PubChem (CID 90279216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).