1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

C57H63N9O7 — CID 53302517

About 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide

1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53302517) has the molecular formula C57H63N9O7 and a molecular weight of 986.19 g/mol. Its IUPAC name is 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 53302517
• Molecular Formula: C57H63N9O7
• Molecular Weight: 986.19 g/mol
• Exact Mass: 985.49
• IUPAC Name: 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CN(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCCC2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)[C@@H]5C[C@@H]6C[C@@H]6N5C(=O)[C@@H](c5ccccc5)N(C)C)cc4)o3)cc2)C[C@@H]2C[C@@H]21)c1ccccc1
• InChI: InChI=1S/C57H63N9O7/c1-61(2)49(35-13-7-5-8-14-35)56(71)65-44-29-38(44)31-46(65)54(69)63-27-11-17-42(63)51(67)59-40-23-19-34(20-24-40)48-33-58-53(73-48)37-21-25-41(26-22-37)60-52(68)43-18-12-28-64(43)55(70)47-32-39-30-45(39)66(47)57(72)50(62(3)4)36-15-9-6-10-16-36/h5-10,13-16,19-26,33,38-39,42-47,49-50H,11-12,17-18,27-32H2,1-4H3,(H,59,67)(H,60,68)/t38-,39-,42?,43-,44-,45-,46-,47-,49+,50+/m0/s1
• InChIKey: SXPTWEJGQDMZGH-NTFSQZIHSA-N
• XLogP: 6.45
• TPSA: 171.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.19
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide (CID 53302517) is 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is CN(C)[C@@H](C(=O)N1[C@H](C(=O)N2CCCC2C(=O)Nc2ccc(-c3cnc(-c4ccc(NC(=O)[C@@H]5CCCN5C(=O)[C@@H]5C[C@@H]6C[C@@H]6N5C(=O)[C@@H](c5ccccc5)N(C)C)cc4)o3)cc2)C[C@@H]2C[C@@H]21)c1ccccc1.

What is the InChIKey of 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is SXPTWEJGQDMZGH-NTFSQZIHSA-N. The full InChI is InChI=1S/C57H63N9O7/c1-61(2)49(35-13-7-5-8-14-35)56(71)65-44-29-38(44)31-46(65)54(69)63-27-11-17-42(63)51(67)59-40-23-19-34(20-24-40)48-33-58-53(73-48)37-21-25-41(26-22-37)60-52(68)43-18-12-28-64(43)55(70)47-32-39-30-45(39)66(47)57(72)50(62(3)4)36-15-9-6-10-16-36/h5-10,13-16,19-26,33,38-39,42-47,49-50H,11-12,17-18,27-32H2,1-4H3,(H,59,67)(H,60,68)/t38-,39-,42?,43-,44-,45-,46-,47-,49+,50+/m0/s1.

What are the key properties of 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide?

1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 986.19 g/mol, XLogP of 6.45, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]-N-[4-[2-[4-[[(2S)-1-[(1S,3S,5S)-2-[(2R)-2-(dimethylamino)-2-phenylacetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53302517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).