(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C33H40N6O6 — CID 167430363

About (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 167430363) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 167430363
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(-c2cnn(C3CC3)c2)cc1
• InChI: InChI=1S/C33H40N6O6/c40-28(18-45-25-10-4-19(5-11-25)22-15-35-39(17-22)24-8-9-24)38-16-21-2-1-3-26(21)29(38)32(43)37-27(14-20-12-13-34-31(20)42)30(41)33(44)36-23-6-7-23/h4-5,10-11,15,17,20-21,23-24,26-27,29H,1-3,6-9,12-14,16,18H2,(H,34,42)(H,36,44)(H,37,43)/t20-,21-,26-,27-,29-/m0/s1
• InChIKey: BKRCPZOIXIODNF-PWYGJFRWSA-N
• XLogP: 1.75
• TPSA: 151.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The IUPAC name of (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 167430363) is (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

What is the SMILES notation for (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The canonical SMILES for (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(-c2cnn(C3CC3)c2)cc1.

What is the InChIKey of (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

The InChIKey is BKRCPZOIXIODNF-PWYGJFRWSA-N. The full InChI is InChI=1S/C33H40N6O6/c40-28(18-45-25-10-4-19(5-11-25)22-15-35-39(17-22)24-8-9-24)38-16-21-2-1-3-26(21)29(38)32(43)37-27(14-20-12-13-34-31(20)42)30(41)33(44)36-23-6-7-23/h4-5,10-11,15,17,20-21,23-24,26-27,29H,1-3,6-9,12-14,16,18H2,(H,34,42)(H,36,44)(H,37,43)/t20-,21-,26-,27-,29-/m0/s1.

What are the key properties of (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide?

(3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 616.72 g/mol, XLogP of 1.75, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,6aR)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-[4-(1-cyclopropylpyrazol-4-yl)phenoxy]acetyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 167430363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).