methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C46H52N6O7 — CID 58498946

About methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 58498946) has the molecular formula C46H52N6O7 and a molecular weight of 800.96 g/mol. Its IUPAC name is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 58498946
• Molecular Formula: C46H52N6O7
• Molecular Weight: 800.96 g/mol
• Exact Mass: 800.39
• IUPAC Name: methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(C#Cc2ccc3cc(C4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc3c2)C1)C(C)C
• InChI: InChI=1S/C46H52N6O7/c1-25(2)41(49-45(55)57-3)43(53)51-37-19-32(37)21-39(51)35-16-27(23-47-35)6-5-26-7-8-30-17-31(10-9-29(30)15-26)34-18-36(48-24-34)40-22-33-20-38(33)52(40)44(54)42(50-46(56)58-4)28-11-13-59-14-12-28/h7-10,15,17,23-25,28,32-33,37-42H,11-14,16,18-22H2,1-4H3,(H,49,55)(H,50,56)/t32-,33-,37-,38-,39+,40+,41+,42+/m1/s1
• InChIKey: MNAZMNAGWDLDFK-INVSCGJVSA-N
• XLogP: 5.62
• TPSA: 151.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.96
LogP ≤ 5	5.62
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 N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 58498946) is methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)N1[C@@H]2C[C@@H]2C[C@H]1C1=NC=C(C#Cc2ccc3cc(C4=CN=C([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@@H](NC(=O)OC)C5CCOCC5)C4)ccc3c2)C1)C(C)C.

What is the InChIKey of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is MNAZMNAGWDLDFK-INVSCGJVSA-N. The full InChI is InChI=1S/C46H52N6O7/c1-25(2)41(49-45(55)57-3)43(53)51-37-19-32(37)21-39(51)35-16-27(23-47-35)6-5-26-7-8-30-17-31(10-9-29(30)15-26)34-18-36(48-24-34)40-22-33-20-38(33)52(40)44(54)42(50-46(56)58-4)28-11-13-59-14-12-28/h7-10,15,17,23-25,28,32-33,37-42H,11-14,16,18-22H2,1-4H3,(H,49,55)(H,50,56)/t32-,33-,37-,38-,39+,40+,41+,42+/m1/s1.

What are the key properties of methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 800.96 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-[(1R,3S,5R)-3-[4-[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]-2-azabicyclo[3.1.0]hexan-2-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 58498946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).