(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

C31H35N5O5S — CID 6481330

IUPAC(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)c2nc3ccc(CO)cc3s2)cc1
InChIInChI=1S/C31H35N5O5S/c1-17(2)20-7-9-21(10-8-20)32-31(41)34-13-4-5-24(34)29(39)35-14-12-23-26(35)18(3)28(38)36(23)30(40)27-33-22-11-6-19(16-37)15-25(22)42-27/h6-11,15,17-18,23-24,26,37H,4-5,12-14,16H2,1-3H3,(H,32,41)/t18-,23-,24-,26+/m0/s1
InChIKeyQBCNDDYDIVGMQI-ZMSGJQCASA-N
MW589.72 g/mol
LogP4.20
Rot. Bonds5

About (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide

(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 6481330) has the molecular formula C31H35N5O5S and a molecular weight of 589.72 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID6481330
Molecular FormulaC31H35N5O5S
Molecular Weight589.72 g/mol
Exact Mass589.24
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)c2nc3ccc(CO)cc3s2)cc1
InChIInChI=1S/C31H35N5O5S/c1-17(2)20-7-9-21(10-8-20)32-31(41)34-13-4-5-24(34)29(39)35-14-12-23-26(35)18(3)28(38)36(23)30(40)27-33-22-11-6-19(16-37)15-25(22)42-27/h6-11,15,17-18,23-24,26,37H,4-5,12-14,16H2,1-3H3,(H,32,41)/t18-,23-,24-,26+/m0/s1
InChIKeyQBCNDDYDIVGMQI-ZMSGJQCASA-N
XLogP4.20
TPSA123.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.72
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide with MolForge

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Related Compounds

(2S)-2-[(3aS,6S,6aR)-6-methyl-4-(6-nitro-1,3-benzothiazole-2-carbonyl)-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 6481326
2-N-methyl-1-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1,2-dicarboxamide
CID 71921022
(3aS,6S,6aR)-1-[(2S)-1-(5-chloro-3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 511085
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 60527240
2-[[6-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-1,3-benzothiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 17389111
2-(4-methoxyphenyl)-N-(2-propan-2-yl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 60594965
methyl 2-[(4-propan-2-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 110754545
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
N-(6-butyl-1,3-benzothiazol-2-yl)-1-(cyclopropanecarbonyl)pyrrolidine-2-carboxamide
CID 55630197
N-(2-methyl-1,3-benzothiazol-6-yl)-1-(thiophene-2-carbonyl)pyrrolidine-2-carboxamide
CID 4786603
1-N-(4-chlorophenyl)-2-N-propan-2-ylpyrrolidine-1,2-dicarboxamide
CID 3219672
(2S)-N-(2-methyl-1,3-benzothiazol-6-yl)-2-(pyrazol-1-ylmethyl)pyrrolidine-1-carboxamide
CID 125178656

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 6481330) is (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is CC(C)c1ccc(NC(=O)N2CCC[C@H]2C(=O)N2CC[C@H]3[C@H]2[C@H](C)C(=O)N3C(=O)c2nc3ccc(CO)cc3s2)cc1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is QBCNDDYDIVGMQI-ZMSGJQCASA-N. The full InChI is InChI=1S/C31H35N5O5S/c1-17(2)20-7-9-21(10-8-20)32-31(41)34-13-4-5-24(34)29(39)35-14-12-23-26(35)18(3)28(38)36(23)30(40)27-33-22-11-6-19(16-37)15-25(22)42-27/h6-11,15,17-18,23-24,26,37H,4-5,12-14,16H2,1-3H3,(H,32,41)/t18-,23-,24-,26+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 589.72 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-[6-(hydroxymethyl)-1,3-benzothiazole-2-carbonyl]-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(4-propan-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 6481330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).