methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

C38H38Cl2N8O6 — CID 131967575

About methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 131967575) has the molecular formula C38H38Cl2N8O6 and a molecular weight of 773.68 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 131967575
• Molecular Formula: C38H38Cl2N8O6
• Molecular Weight: 773.68 g/mol
• Exact Mass: 772.23
• IUPAC Name: methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@@H](C)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc3cc(C#Cc4[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](C)NC(=O)OC)nc4Cl)ccc3c2)c(Cl)[nH]1
• InChI: InChI=1S/C38H38Cl2N8O6/c1-17(41-37(51)53-3)35(49)47-26-13-23(26)15-28(47)33-43-25(31(39)45-33)10-6-19-5-7-21-12-22(9-8-20(21)11-19)30-32(40)46-34(44-30)29-16-24-14-27(24)48(29)36(50)18(2)42-38(52)54-4/h5,7-9,11-12,17-18,23-24,26-29H,13-16H2,1-4H3,(H,41,51)(H,42,52)(H,43,45)(H,44,46)/t17-,18-,23+,24+,26+,27+,28-,29-/m0/s1
• InChIKey: JXPAJGNPEBCZHC-QTQAYXKYSA-N
• XLogP: 5.47
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	4
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 N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate (CID 131967575) is methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@@H](C)C(=O)N1[C@@H]2C[C@@H]2C[C@H]1c1nc(-c2ccc3cc(C#Cc4[nH]c([C@@H]5C[C@H]6C[C@H]6N5C(=O)[C@H](C)NC(=O)OC)nc4Cl)ccc3c2)c(Cl)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

The InChIKey is JXPAJGNPEBCZHC-QTQAYXKYSA-N. The full InChI is InChI=1S/C38H38Cl2N8O6/c1-17(41-37(51)53-3)35(49)47-26-13-23(26)15-28(47)33-43-25(31(39)45-33)10-6-19-5-7-21-12-22(9-8-20(21)11-19)30-32(40)46-34(44-30)29-16-24-14-27(24)48(29)36(50)18(2)42-38(52)54-4/h5,7-9,11-12,17-18,23-24,26-29H,13-16H2,1-4H3,(H,41,51)(H,42,52)(H,43,45)(H,44,46)/t17-,18-,23+,24+,26+,27+,28-,29-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate?

methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 773.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(1R,3S,5R)-3-[5-chloro-4-[6-[2-[4-chloro-2-[(1R,3S,5R)-2-[(2S)-2-(methoxycarbonylamino)propanoyl]-2-azabicyclo[3.1.0]hexan-3-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-2-azabicyclo[3.1.0]hexan-2-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 131967575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).