(3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide

C30H33Cl2N5O6 — CID 163407668

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

(3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (PubChem CID 163407668) has the molecular formula C30H33Cl2N5O6 and a molecular weight of 630.53 g/mol. Its IUPAC name is (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• PubChem CID: 163407668
• Molecular Formula: C30H33Cl2N5O6
• Molecular Weight: 630.53 g/mol
• Exact Mass: 629.18
• IUPAC Name: (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
• SMILES: O=C(NCc1ccccn1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C1[C@@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C30H33Cl2N5O6/c31-19-7-8-24(22(32)13-19)43-16-25(38)37-15-18-4-3-6-21(18)26(37)29(41)36-23(12-17-9-11-34-28(17)40)27(39)30(42)35-14-20-5-1-2-10-33-20/h1-2,5,7-8,10,13,17-18,21,23,26H,3-4,6,9,11-12,14-16H2,(H,34,40)(H,35,42)(H,36,41)/t17-,18-,21+,23-,26?/m0/s1
• InChIKey: ZXSSEAHRISRYEF-LDKHWOIFSA-N
• XLogP: 2.29
• TPSA: 146.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.53
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide (CID 163407668) is (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide.

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

The canonical SMILES for (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is O=C(NCc1ccccn1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)C1[C@@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)cc1Cl.

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

The InChIKey is ZXSSEAHRISRYEF-LDKHWOIFSA-N. The full InChI is InChI=1S/C30H33Cl2N5O6/c31-19-7-8-24(22(32)13-19)43-16-25(38)37-15-18-4-3-6-21(18)26(37)29(41)36-23(12-17-9-11-34-28(17)40)27(39)30(42)35-14-20-5-1-2-10-33-20/h1-2,5,7-8,10,13,17-18,21,23,26H,3-4,6,9,11-12,14-16H2,(H,34,40)(H,35,42)(H,36,41)/t17-,18-,21+,23-,26?/m0/s1.

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

(3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide has a molecular weight of 630.53 g/mol, XLogP of 2.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,6aR)-2-[2-(2,4-dichlorophenoxy)acetyl]-N-[(2S)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(pyridin-2-ylmethylamino)butan-2-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide is sourced from PubChem (CID 163407668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).