(3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

C35H44N4O3 — CID 23375987

About (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide

(3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 23375987) has the molecular formula C35H44N4O3 and a molecular weight of 568.76 g/mol. Its IUPAC name is (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

• Compound Name: (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
• PubChem CID: 23375987
• Molecular Formula: C35H44N4O3
• Molecular Weight: 568.76 g/mol
• Exact Mass: 568.34
• IUPAC Name: (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide
• SMILES: COc1ccc(C(C)C)cc1CN[C@H]1[C@@H]2CCN(C[C@@H]2C(=O)NC(C)C(N)=O)[C@H]1C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H44N4O3/c1-22(2)26-15-16-30(42-4)27(19-26)20-37-32-28-17-18-39(21-29(28)35(41)38-23(3)34(36)40)33(32)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,19,22-23,28-29,31-33,37H,17-18,20-21H2,1-4H3,(H2,36,40)(H,38,41)/t23?,28-,29+,32+,33+/m1/s1
• InChIKey: HFELSZNURZDDID-DXWUDFJHSA-N
• XLogP: 4.42
• TPSA: 96.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The IUPAC name of (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 23375987) is (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide.

What is the SMILES notation for (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The canonical SMILES for (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is COc1ccc(C(C)C)cc1CN[C@H]1[C@@H]2CCN(C[C@@H]2C(=O)NC(C)C(N)=O)[C@H]1C(c1ccccc1)c1ccccc1.

What is the InChIKey of (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

The InChIKey is HFELSZNURZDDID-DXWUDFJHSA-N. The full InChI is InChI=1S/C35H44N4O3/c1-22(2)26-15-16-30(42-4)27(19-26)20-37-32-28-17-18-39(21-29(28)35(41)38-23(3)34(36)40)33(32)31(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-16,19,22-23,28-29,31-33,37H,17-18,20-21H2,1-4H3,(H2,36,40)(H,38,41)/t23?,28-,29+,32+,33+/m1/s1.

What are the key properties of (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide?

(3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 568.76 g/mol, XLogP of 4.42, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S,6S)-N-(1-amino-1-oxopropan-2-yl)-6-benzhydryl-5-[(2-methoxy-5-propan-2-ylphenyl)methylamino]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 23375987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).