(1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

C26H30Cl2N4O6 — CID 167430365

About (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide

(1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (PubChem CID 167430365) has the molecular formula C26H30Cl2N4O6 and a molecular weight of 565.45 g/mol. Its IUPAC name is (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• PubChem CID: 167430365
• Molecular Formula: C26H30Cl2N4O6
• Molecular Weight: 565.45 g/mol
• Exact Mass: 564.15
• IUPAC Name: (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide
• SMILES: O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)COc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H30Cl2N4O6/c27-15-2-6-20(18(28)11-15)38-12-21(33)32-17-5-1-13(9-17)22(32)25(36)31-19(10-14-7-8-29-24(14)35)23(34)26(37)30-16-3-4-16/h2,6,11,13-14,16-17,19,22H,1,3-5,7-10,12H2,(H,29,35)(H,30,37)(H,31,36)/t13-,14-,17+,19-,22-/m0/s1
• InChIKey: KPPSQJUCBPRVFP-QWOVQTNTSA-N
• XLogP: 1.61
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.45
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The IUPAC name of (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide (CID 167430365) is (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide.

What is the SMILES notation for (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The canonical SMILES for (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is O=C(NC1CC1)C(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CC[C@H](C2)N1C(=O)COc1ccc(Cl)cc1Cl.

What is the InChIKey of (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

The InChIKey is KPPSQJUCBPRVFP-QWOVQTNTSA-N. The full InChI is InChI=1S/C26H30Cl2N4O6/c27-15-2-6-20(18(28)11-15)38-12-21(33)32-17-5-1-13(9-17)22(32)25(36)31-19(10-14-7-8-29-24(14)35)23(34)26(37)30-16-3-4-16/h2,6,11,13-14,16-17,19,22H,1,3-5,7-10,12H2,(H,29,35)(H,30,37)(H,31,36)/t13-,14-,17+,19-,22-/m0/s1.

What are the key properties of (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide?

(1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide has a molecular weight of 565.45 g/mol, XLogP of 1.61, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,4S)-N-[(2S)-4-(cyclopropylamino)-3,4-dioxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]-2-[2-(2,4-dichlorophenoxy)acetyl]-2-azabicyclo[2.2.1]heptane-3-carboxamide is sourced from PubChem (CID 167430365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).