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

C49H57N5O8 — CID 58498740

About methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (PubChem CID 58498740) has the molecular formula C49H57N5O8 and a molecular weight of 844.02 g/mol. Its IUPAC name is methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate
• PubChem CID: 58498740
• Molecular Formula: C49H57N5O8
• Molecular Weight: 844.02 g/mol
• Exact Mass: 843.42
• IUPAC Name: methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc3c2)=CC1)C1CCOCC1
• InChI: InChI=1S/C49H57N5O8/c1-29-20-43(53(28-29)47(56)38(26-45(55)59-2)32-12-16-61-17-13-32)40-11-10-39(51-40)36-9-8-34-21-30(6-7-35(34)23-36)4-5-31-22-41(50-27-31)44-25-37-24-42(37)54(44)48(57)46(52-49(58)60-3)33-14-18-62-19-15-33/h6-10,21,23,27,29,32-33,37-38,42-44,46H,11-20,22,24-26,28H2,1-3H3,(H,52,58)/t29-,37+,38-,42+,43-,44-,46-/m0/s1
• InChIKey: OTFTWGLSABEKDC-QRTUXKJTSA-N
• XLogP: 6.09
• TPSA: 148.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.02
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate (CID 58498740) is methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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=CN=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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate?

The InChIKey is OTFTWGLSABEKDC-QRTUXKJTSA-N. The full InChI is InChI=1S/C49H57N5O8/c1-29-20-43(53(28-29)47(56)38(26-45(55)59-2)32-12-16-61-17-13-32)40-11-10-39(51-40)36-9-8-34-21-30(6-7-35(34)23-36)4-5-31-22-41(50-27-31)44-25-37-24-42(37)54(44)48(57)46(52-49(58)60-3)33-14-18-62-19-15-33/h6-10,21,23,27,29,32-33,37-38,42-44,46H,11-20,22,24-26,28H2,1-3H3,(H,52,58)/t29-,37+,38-,42+,43-,44-,46-/m0/s1.

What are the key properties of methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-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-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate has a molecular weight of 844.02 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-4-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidin-1-yl]-3-(oxan-4-yl)-4-oxobutanoate is sourced from PubChem (CID 58498740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).