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

C26H34N4O4 — CID 511097

IUPAC(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1
InChIInChI=1S/C26H34N4O4/c1-15(2)18-7-4-5-8-19(18)27-26(34)28-13-6-9-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)17-10-11-17/h4-5,7-8,15-17,20-22H,6,9-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1
InChIKeyBRJCBFZKZROQMC-IRNNPGBSSA-N
MW466.58 g/mol
LogP3.19
Rot. Bonds4

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

(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide (PubChem CID 511097) has the molecular formula C26H34N4O4 and a molecular weight of 466.58 g/mol. Its IUPAC name is (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
PubChem CID511097
Molecular FormulaC26H34N4O4
Molecular Weight466.58 g/mol
Exact Mass466.26
IUPAC Name(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide
SMILESCC(C)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1
InChIInChI=1S/C26H34N4O4/c1-15(2)18-7-4-5-8-19(18)27-26(34)28-13-6-9-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)17-10-11-17/h4-5,7-8,15-17,20-22H,6,9-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1
InChIKeyBRJCBFZKZROQMC-IRNNPGBSSA-N
XLogP3.19
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide (CID 511097) is (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide is CC(C)c1ccccc1NC(=O)N1CCC[C@H]1C(=O)N1CC[C@H]2[C@H]1[C@H](C)C(=O)N2C(=O)C1CC1.
What is the InChIKey of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
The InChIKey is BRJCBFZKZROQMC-IRNNPGBSSA-N. The full InChI is InChI=1S/C26H34N4O4/c1-15(2)18-7-4-5-8-19(18)27-26(34)28-13-6-9-21(28)25(33)29-14-12-20-22(29)16(3)23(31)30(20)24(32)17-10-11-17/h4-5,7-8,15-17,20-22H,6,9-14H2,1-3H3,(H,27,34)/t16-,20-,21-,22+/m0/s1.
What are the key properties of (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide?
(2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide has a molecular weight of 466.58 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aS,6S,6aR)-4-(cyclopropanecarbonyl)-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carbonyl]-N-(2-propan-2-ylphenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 511097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).