methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate

C39H50N8O7 — CID 56836073

About methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate

methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (PubChem CID 56836073) has the molecular formula C39H50N8O7 and a molecular weight of 742.88 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• PubChem CID: 56836073
• Molecular Formula: C39H50N8O7
• Molecular Weight: 742.88 g/mol
• Exact Mass: 742.38
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)[nH]2)NC1=O
• InChI: InChI=1S/C39H50N8O7/c1-23(2)33(46-39(51)53-4)37(49)47-16-8-10-32(47)35-41-22-31(43-35)27-14-12-24-19-26(13-11-25(24)20-27)30-21-40-34(42-30)28-15-18-54-17-7-5-6-9-29(36(48)44-28)45-38(50)52-3/h11-14,19-23,28-29,32-33H,5-10,15-18H2,1-4H3,(H,40,42)(H,41,43)(H,44,48)(H,45,50)(H,46,51)/t28-,29-,32-,33-/m0/s1
• InChIKey: XLHBHVSZRHDUCT-IKFSTVPESA-N
• XLogP: 5.53
• TPSA: 192.66 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.88
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The IUPAC name of methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (CID 56836073) is methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

What is the SMILES notation for methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The canonical SMILES for methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4c3)[nH]2)NC1=O.

What is the InChIKey of methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The InChIKey is XLHBHVSZRHDUCT-IKFSTVPESA-N. The full InChI is InChI=1S/C39H50N8O7/c1-23(2)33(46-39(51)53-4)37(49)47-16-8-10-32(47)35-41-22-31(43-35)27-14-12-24-19-26(13-11-25(24)20-27)30-21-40-34(42-30)28-15-18-54-17-7-5-6-9-29(36(48)44-28)45-38(50)52-3/h11-14,19-23,28-29,32-33H,5-10,15-18H2,1-4H3,(H,40,42)(H,41,43)(H,44,48)(H,45,50)(H,46,51)/t28-,29-,32-,33-/m0/s1.

What are the key properties of methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate has a molecular weight of 742.88 g/mol, XLogP of 5.53, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(4S,7S)-4-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is sourced from PubChem (CID 56836073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).