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

C39H56N8O7 — CID 56836202

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

methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (PubChem CID 56836202) has the molecular formula C39H56N8O7 and a molecular weight of 748.93 g/mol. Its IUPAC name is methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• PubChem CID: 56836202
• Molecular Formula: C39H56N8O7
• Molecular Weight: 748.93 g/mol
• Exact Mass: 748.43
• IUPAC Name: methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(C3CCC(c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC3)[nH]2)NC1=O
• InChI: InChI=1S/C39H56N8O7/c1-23(2)33(46-39(51)53-4)37(49)47-18-8-10-32(47)35-41-27-16-15-26(21-30(27)42-35)24-11-13-25(14-12-24)31-22-40-34(43-31)28-17-20-54-19-7-5-6-9-29(36(48)44-28)45-38(50)52-3/h15-16,21-25,28-29,32-33H,5-14,17-20H2,1-4H3,(H,40,43)(H,41,42)(H,44,48)(H,45,50)(H,46,51)/t24?,25?,28-,29-,32-,33-/m0/s1
• InChIKey: UPFITXVMPSWJIB-CIZWXLKRSA-N
• XLogP: 5.63
• 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	748.93
LogP ≤ 5	5.63
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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The IUPAC name of methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate (CID 56836202) is methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate?

The canonical SMILES for methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(C3CCC(c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)CC3)[nH]2)NC1=O.

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

The InChIKey is UPFITXVMPSWJIB-CIZWXLKRSA-N. The full InChI is InChI=1S/C39H56N8O7/c1-23(2)33(46-39(51)53-4)37(49)47-18-8-10-32(47)35-41-27-16-15-26(21-30(27)42-35)24-11-13-25(14-12-24)31-22-40-34(43-31)28-17-20-54-19-7-5-6-9-29(36(48)44-28)45-38(50)52-3/h15-16,21-25,28-29,32-33H,5-14,17-20H2,1-4H3,(H,40,43)(H,41,42)(H,44,48)(H,45,50)(H,46,51)/t24?,25?,28-,29-,32-,33-/m0/s1.

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

methyl N-[(4S,7S)-4-[5-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate has a molecular weight of 748.93 g/mol, XLogP of 5.63, 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-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]cyclohexyl]-1H-imidazol-2-yl]-6-oxo-1-oxa-5-azacyclododec-7-yl]carbamate is sourced from PubChem (CID 56836202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).