(3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide

C40H36ClN5O5 — CID 135956024

IUPAC(3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
SMILESCC(C)n1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C40H36ClN5O5/c1-26(2)46-24-30(36(44-46)33-23-31(41)17-20-35(33)47)16-13-27-14-18-32(19-15-27)42-39(49)34-25-51-22-21-45(34)40(50)37(28-9-5-3-6-10-28)43-38(48)29-11-7-4-8-12-29/h3-12,14-15,17-20,23-24,26,34,37,47H,21-22,25H2,1-2H3,(H,42,49)(H,43,48)/t34-,37+/m0/s1
InChIKeyDOFUCXHFVMQSGJ-PIZIKKFZSA-N
MW702.21 g/mol
LogP6.23
Rot. Bonds8

About (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide

(3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide (PubChem CID 135956024) has the molecular formula C40H36ClN5O5 and a molecular weight of 702.21 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide.

Molecular Properties

Compound Name(3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
PubChem CID135956024
Molecular FormulaC40H36ClN5O5
Molecular Weight702.21 g/mol
Exact Mass701.24
IUPAC Name(3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide
SMILESCC(C)n1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C40H36ClN5O5/c1-26(2)46-24-30(36(44-46)33-23-31(41)17-20-35(33)47)16-13-27-14-18-32(19-15-27)42-39(49)34-25-51-22-21-45(34)40(50)37(28-9-5-3-6-10-28)43-38(48)29-11-7-4-8-12-29/h3-12,14-15,17-20,23-24,26,34,37,47H,21-22,25H2,1-2H3,(H,42,49)(H,43,48)/t34-,37+/m0/s1
InChIKeyDOFUCXHFVMQSGJ-PIZIKKFZSA-N
XLogP6.23
TPSA125.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.21
LogP ≤ 56.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
The IUPAC name of (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide (CID 135956024) is (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide.
What is the SMILES notation for (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
The canonical SMILES for (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide is CC(C)n1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)c3ccccc3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
The InChIKey is DOFUCXHFVMQSGJ-PIZIKKFZSA-N. The full InChI is InChI=1S/C40H36ClN5O5/c1-26(2)46-24-30(36(44-46)33-23-31(41)17-20-35(33)47)16-13-27-14-18-32(19-15-27)42-39(49)34-25-51-22-21-45(34)40(50)37(28-9-5-3-6-10-28)43-38(48)29-11-7-4-8-12-29/h3-12,14-15,17-20,23-24,26,34,37,47H,21-22,25H2,1-2H3,(H,42,49)(H,43,48)/t34-,37+/m0/s1.
What are the key properties of (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide?
(3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide has a molecular weight of 702.21 g/mol, XLogP of 6.23, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(2R)-2-benzamido-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-propan-2-ylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide is sourced from PubChem (CID 135956024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).