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

C45H53N5O6 — CID 58498772

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

methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58498772) has the molecular formula C45H53N5O6 and a molecular weight of 759.95 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
• PubChem CID: 58498772
• Molecular Formula: C45H53N5O6
• Molecular Weight: 759.95 g/mol
• Exact Mass: 759.40
• IUPAC Name: methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate
• 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)C(C)C)C4)ccc3c2)=CC1)C(C)C
• InChI: InChI=1S/C45H53N5O6/c1-25(2)34(22-41(51)55-6)43(52)49-24-27(5)16-39(49)36-15-14-35(47-36)32-13-12-30-17-28(10-11-31(30)19-32)8-9-29-18-37(46-23-29)40-21-33-20-38(33)50(40)44(53)42(26(3)4)48-45(54)56-7/h10-14,17,19,23,25-27,33-34,38-40,42H,15-16,18,20-22,24H2,1-7H3,(H,48,54)/t27-,33+,34-,38+,39-,40-,42-/m0/s1
• InChIKey: YPBCBERRWSSNQG-YKWXBXQLSA-N
• XLogP: 6.55
• TPSA: 129.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.95
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58498772) is methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate.

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

The canonical SMILES for methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate 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)C(C)C)C4)ccc3c2)=CC1)C(C)C.

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

The InChIKey is YPBCBERRWSSNQG-YKWXBXQLSA-N. The full InChI is InChI=1S/C45H53N5O6/c1-25(2)34(22-41(51)55-6)43(52)49-24-27(5)16-39(49)36-15-14-35(47-36)32-13-12-30-17-28(10-11-31(30)19-32)8-9-29-18-37(46-23-29)40-21-33-20-38(33)50(40)44(53)42(26(3)4)48-45(54)56-7/h10-14,17,19,23,25-27,33-34,38-40,42H,15-16,18,20-22,24H2,1-7H3,(H,48,54)/t27-,33+,34-,38+,39-,40-,42-/m0/s1.

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

methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 759.95 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(2S,4S)-2-[5-[6-[2-[2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-3H-pyrrol-4-yl]ethynyl]naphthalen-2-yl]-3H-pyrrol-2-yl]-4-methylpyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58498772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).