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

C49H56N10O7 — CID 56836343

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

methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 56836343) has the molecular formula C49H56N10O7 and a molecular weight of 897.05 g/mol. Its IUPAC name is methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• PubChem CID: 56836343
• Molecular Formula: C49H56N10O7
• Molecular Weight: 897.05 g/mol
• Exact Mass: 896.43
• IUPAC Name: methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Cc6cn(Cc7ccccc7)cn6)NC(=O)OC)[nH]5)cc4)cc3)[nH]2)NC1=O
• InChI: InChI=1S/C49H56N10O7/c1-64-48(62)56-39-12-7-4-8-24-66-25-22-38(55-46(39)60)44-50-27-41(53-44)35-18-14-33(15-19-35)34-16-20-36(21-17-34)42-28-51-45(54-42)43-13-9-23-59(43)47(61)40(57-49(63)65-2)26-37-30-58(31-52-37)29-32-10-5-3-6-11-32/h3,5-6,10-11,14-21,27-28,30-31,38-40,43H,4,7-9,12-13,22-26,29H2,1-2H3,(H,50,53)(H,51,54)(H,55,60)(H,56,62)(H,57,63)/t38-,39-,40-,43-/m0/s1
• InChIKey: XHIIEIJURYJNQG-PUTFYWIISA-N
• XLogP: 6.87
• TPSA: 210.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.05
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 56836343) is methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is COC(=O)N[C@H]1CCCCCOCC[C@@H](c2ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](Cc6cn(Cc7ccccc7)cn6)NC(=O)OC)[nH]5)cc4)cc3)[nH]2)NC1=O.

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

The InChIKey is XHIIEIJURYJNQG-PUTFYWIISA-N. The full InChI is InChI=1S/C49H56N10O7/c1-64-48(62)56-39-12-7-4-8-24-66-25-22-38(55-46(39)60)44-50-27-41(53-44)35-18-14-33(15-19-35)34-16-20-36(21-17-34)42-28-51-45(54-42)43-13-9-23-59(43)47(61)40(57-49(63)65-2)26-37-30-58(31-52-37)29-32-10-5-3-6-11-32/h3,5-6,10-11,14-21,27-28,30-31,38-40,43H,4,7-9,12-13,22-26,29H2,1-2H3,(H,50,53)(H,51,54)(H,55,60)(H,56,62)(H,57,63)/t38-,39-,40-,43-/m0/s1.

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

methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 897.05 g/mol, XLogP of 6.87, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-3-(1-benzylimidazol-4-yl)-1-[(2S)-2-[5-[4-[4-[2-[(4S,7S)-7-(methoxycarbonylamino)-6-oxo-1-oxa-5-azacyclododec-4-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 56836343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).