(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C26H26N4O3S — CID 71593701

IUPAC(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1)C1CC1
InChIInChI=1S/C26H26N4O3S/c31-23(19-13-14-19)28-22(18-10-5-2-6-11-18)25(33)30-15-7-12-21(30)24(32)29-26-27-20(16-34-26)17-8-3-1-4-9-17/h1-6,8-11,16,19,21-22H,7,12-15H2,(H,28,31)(H,27,29,32)/t21-,22+/m0/s1
InChIKeyYRXPPCHSMQNWFD-FCHUYYIVSA-N
MW474.59 g/mol
LogP4.01
Rot. Bonds7

About (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 71593701) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID71593701
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESO=C(N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1)C1CC1
InChIInChI=1S/C26H26N4O3S/c31-23(19-13-14-19)28-22(18-10-5-2-6-11-18)25(33)30-15-7-12-21(30)24(32)29-26-27-20(16-34-26)17-8-3-1-4-9-17/h1-6,8-11,16,19,21-22H,7,12-15H2,(H,28,31)(H,27,29,32)/t21-,22+/m0/s1
InChIKeyYRXPPCHSMQNWFD-FCHUYYIVSA-N
XLogP4.01
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 71593701) is (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is O=C(N[C@@H](C(=O)N1CCC[C@H]1C(=O)Nc1nc(-c2ccccc2)cs1)c1ccccc1)C1CC1.
What is the InChIKey of (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is YRXPPCHSMQNWFD-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H26N4O3S/c31-23(19-13-14-19)28-22(18-10-5-2-6-11-18)25(33)30-15-7-12-21(30)24(32)29-26-27-20(16-34-26)17-8-3-1-4-9-17/h1-6,8-11,16,19,21-22H,7,12-15H2,(H,28,31)(H,27,29,32)/t21-,22+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 474.59 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]-N-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 71593701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).