(3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane

C73H78Cl2N10O11 — CID 157130666

About (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane

(3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane (PubChem CID 157130666) has the molecular formula C73H78Cl2N10O11 and a molecular weight of 1342.39 g/mol. Its IUPAC name is (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane.

Molecular Properties

• Compound Name: (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane
• PubChem CID: 157130666
• Molecular Formula: C73H78Cl2N10O11
• Molecular Weight: 1342.39 g/mol
• Exact Mass: 1340.52
• IUPAC Name: (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane
• SMILES: C.C.C.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](N)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.O=C(O)C1CC1
• InChI: InChI=1S/C35H32ClN5O5.C31H28ClN5O4.C4H6O2.3CH4/c1-40-20-25(31(39-40)28-19-26(36)13-16-30(28)42)10-7-22-8-14-27(15-9-22)37-34(44)29-21-46-18-17-41(29)35(45)32(23-5-3-2-4-6-23)38-33(43)24-11-12-24;1-36-18-22(29(35-36)25-17-23(32)11-14-27(25)38)10-7-20-8-12-24(13-9-20)34-30(39)26-19-41-16-15-37(26)31(40)28(33)21-5-3-2-4-6-21;5-4(6)3-1-2-3;;;/h2-6,8-9,13-16,19-20,24,29,32,42H,11-12,17-18,21H2,1H3,(H,37,44)(H,38,43);2-6,8-9,11-14,17-18,26,28,38H,15-16,19,33H2,1H3,(H,34,39);3H,1-2H2,(H,5,6);3*1H4/t29-,32+;26-,28+;;;;/m00..../s1
• InChIKey: AJAKOYTWTGBLOW-DDXVJULESA-N
• XLogP: 10.38
• TPSA: 285.80 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1342.39
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane?

The IUPAC name of (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane (CID 157130666) is (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane.

What is the SMILES notation for (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane?

The canonical SMILES for (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane is C.C.C.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](N)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3COCCN3C(=O)[C@H](NC(=O)C3CC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.O=C(O)C1CC1.

What is the InChIKey of (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane?

The InChIKey is AJAKOYTWTGBLOW-DDXVJULESA-N. The full InChI is InChI=1S/C35H32ClN5O5.C31H28ClN5O4.C4H6O2.3CH4/c1-40-20-25(31(39-40)28-19-26(36)13-16-30(28)42)10-7-22-8-14-27(15-9-22)37-34(44)29-21-46-18-17-41(29)35(45)32(23-5-3-2-4-6-23)38-33(43)24-11-12-24;1-36-18-22(29(35-36)25-17-23(32)11-14-27(25)38)10-7-20-8-12-24(13-9-20)34-30(39)26-19-41-16-15-37(26)31(40)28(33)21-5-3-2-4-6-21;5-4(6)3-1-2-3;;;/h2-6,8-9,13-16,19-20,24,29,32,42H,11-12,17-18,21H2,1H3,(H,37,44)(H,38,43);2-6,8-9,11-14,17-18,26,28,38H,15-16,19,33H2,1H3,(H,34,39);3H,1-2H2,(H,5,6);3*1H4/t29-,32+;26-,28+;;;;/m00..../s1.

What are the key properties of (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane?

(3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane has a molecular weight of 1342.39 g/mol, XLogP of 10.38, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[(2R)-2-amino-2-phenylacetyl]-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]morpholine-3-carboxamide;(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]morpholine-3-carboxamide;cyclopropanecarboxylic acid;methane is sourced from PubChem (CID 157130666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).