(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide

C26H33N5O3S — CID 57204209

IUPAC(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H]12
InChIInChI=1S/C26H33N5O3S/c1-16-21-19(31(22(16)32)25-27-12-15-35-25)11-14-30(21)23(33)20-6-5-13-29(20)24(34)28-18-9-7-17(8-10-18)26(2,3)4/h7-10,12,15-16,19-21H,5-6,11,13-14H2,1-4H3,(H,28,34)/t16-,19-,20-,21+/m0/s1
InChIKeyDPXHVRAKYXBVAO-LRGNLBRXSA-N
MW495.65 g/mol
LogP4.09
Rot. Bonds3

About (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide (PubChem CID 57204209) has the molecular formula C26H33N5O3S and a molecular weight of 495.65 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
PubChem CID57204209
Molecular FormulaC26H33N5O3S
Molecular Weight495.65 g/mol
Exact Mass495.23
IUPAC Name(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide
SMILESC[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H]12
InChIInChI=1S/C26H33N5O3S/c1-16-21-19(31(22(16)32)25-27-12-15-35-25)11-14-30(21)23(33)20-6-5-13-29(20)24(34)28-18-9-7-17(8-10-18)26(2,3)4/h7-10,12,15-16,19-21H,5-6,11,13-14H2,1-4H3,(H,28,34)/t16-,19-,20-,21+/m0/s1
InChIKeyDPXHVRAKYXBVAO-LRGNLBRXSA-N
XLogP4.09
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.65
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide (CID 57204209) is (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide is C[C@@H]1C(=O)N(c2nccs2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)Nc3ccc(C(C)(C)C)cc3)[C@H]12.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is DPXHVRAKYXBVAO-LRGNLBRXSA-N. The full InChI is InChI=1S/C26H33N5O3S/c1-16-21-19(31(22(16)32)25-27-12-15-35-25)11-14-30(21)23(33)20-6-5-13-29(20)24(34)28-18-9-7-17(8-10-18)26(2,3)4/h7-10,12,15-16,19-21H,5-6,11,13-14H2,1-4H3,(H,28,34)/t16-,19-,20-,21+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 495.65 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-6-methyl-5-oxo-4-(1,3-thiazol-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-tert-butylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 57204209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).