methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate

C48H56N6O7 — CID 160997969

About methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate (PubChem CID 160997969) has the molecular formula C48H56N6O7 and a molecular weight of 829.01 g/mol. Its IUPAC name is methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate
• PubChem CID: 160997969
• Molecular Formula: C48H56N6O7
• Molecular Weight: 829.01 g/mol
• Exact Mass: 828.42
• IUPAC Name: methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate
• SMILES: COC(=O)C[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(C#CC4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@@H](C)C5)C4)ccc3c2)[nH]1)C(C)C
• InChI: InChI=1S/C48H56N6O7/c1-25(2)36(22-43(55)59-5)46(56)54-40-19-34(40)21-42(54)45-50-24-38(51-45)32-12-11-30-15-28(9-10-31(30)17-32)7-8-29-16-37(49-23-29)41-20-33-18-39(33)53(41)47(57)44(52-48(58)60-6)35-13-26(3)61-27(4)14-35/h9-12,15,17,23-27,33-36,39-42,44H,13-14,16,18-22H2,1-6H3,(H,50,51)(H,52,58)/t26-,27+,33-,34-,35?,36+,39-,40-,41+,42+,44+/m1/s1
• InChIKey: TVMNTNONRVZTNV-PHOVTKHVSA-N
• XLogP: 6.72
• TPSA: 155.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.01
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

The IUPAC name of methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate (CID 160997969) is methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate.

What is the SMILES notation for methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

The canonical SMILES for methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1ncc(-c2ccc3cc(C#CC4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5C[C@@H](C)O[C@@H](C)C5)C4)ccc3c2)[nH]1)C(C)C.

What is the InChIKey of methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

The InChIKey is TVMNTNONRVZTNV-PHOVTKHVSA-N. The full InChI is InChI=1S/C48H56N6O7/c1-25(2)36(22-43(55)59-5)46(56)54-40-19-34(40)21-42(54)45-50-24-38(51-45)32-12-11-30-15-28(9-10-31(30)17-32)7-8-29-16-37(49-23-29)41-20-33-18-39(33)53(41)47(57)44(52-48(58)60-6)35-13-26(3)61-27(4)14-35/h9-12,15,17,23-27,33-36,39-42,44H,13-14,16,18-22H2,1-6H3,(H,50,51)(H,52,58)/t26-,27+,33-,34-,35?,36+,39-,40-,41+,42+,44+/m1/s1.

What are the key properties of methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate?

methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate has a molecular weight of 829.01 g/mol, XLogP of 6.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(1R,3S,5R)-3-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-[(2S,6R)-2,6-dimethyloxan-4-yl]-2-(methoxycarbonylamino)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 160997969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).