methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

C50H58N4O8 — CID 157104844

About methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate

methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 157104844) has the molecular formula C50H58N4O8 and a molecular weight of 843.03 g/mol. Its IUPAC name is methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• PubChem CID: 157104844
• Molecular Formula: C50H58N4O8
• Molecular Weight: 843.03 g/mol
• Exact Mass: 842.43
• IUPAC Name: methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC(c2ccc3cc(C#CC4=CC=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc3c2)=CC1)C1CCOCC1
• InChI: InChI=1S/C50H58N4O8/c1-30-22-45(53(29-30)48(56)40(28-46(55)59-2)33-14-18-61-19-15-33)42-13-12-41(51-42)37-11-10-35-23-31(6-8-36(35)25-37)4-5-32-7-9-38(24-32)43-26-39-27-44(39)54(43)49(57)47(52-50(58)60-3)34-16-20-62-21-17-34/h6-12,23,25,30,33-34,39-40,43-45,47H,13-22,24,26-29H2,1-3H3,(H,52,58)/t30-,39-,40-,43-,44+,45-,47-/m0/s1
• InChIKey: AGEKPCKBQDKDKQ-AUEJYEBFSA-N
• XLogP: 6.62
• TPSA: 136.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.03
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
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)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The IUPAC name of methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 157104844) is methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate.

What is the SMILES notation for methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The canonical SMILES for methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](C)C[C@H]1C1=NC(c2ccc3cc(C#CC4=CC=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc3c2)=CC1)C1CCOCC1.

What is the InChIKey of methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The InChIKey is AGEKPCKBQDKDKQ-AUEJYEBFSA-N. The full InChI is InChI=1S/C50H58N4O8/c1-30-22-45(53(29-30)48(56)40(28-46(55)59-2)33-14-18-61-19-15-33)42-13-12-41(51-42)37-11-10-35-23-31(6-8-36(35)25-37)4-5-32-7-9-38(24-32)43-26-39-27-44(39)54(43)49(57)47(52-50(58)60-3)34-16-20-62-21-17-34/h6-12,23,25,30,33-34,39-40,43-45,47H,13-22,24,26-29H2,1-3H3,(H,52,58)/t30-,39-,40-,43-,44+,45-,47-/m0/s1.

What are the key properties of methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate has a molecular weight of 843.03 g/mol, XLogP of 6.62, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[4-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]cyclopenta-1,3-dien-1-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 157104844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).