methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

C46H59N9O8 — CID 58313176

IUPACmethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C46H59N9O8/c1-27(2)37(51-43(58)61-5)41(56)54-20-8-9-35(54)39-47-24-33(49-39)31-14-10-29(11-15-31)30-12-16-32(17-13-30)34-25-48-40(50-34)36-23-46(18-21-53(22-19-46)45(60)63-7)26-55(36)42(57)38(28(3)4)52-44(59)62-6/h10-17,24-25,27-28,35-38H,8-9,18-23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t35-,36?,37-,38-/m0/s1
InChIKeyLTUKXEMMWOLVRU-ZNJJWNFJSA-N
MW866.03 g/mol
LogP6.68
Rot. Bonds11

About methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate

methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 58313176) has the molecular formula C46H59N9O8 and a molecular weight of 866.03 g/mol. Its IUPAC name is methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID58313176
Molecular FormulaC46H59N9O8
Molecular Weight866.03 g/mol
Exact Mass865.45
IUPAC Namemethyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C46H59N9O8/c1-27(2)37(51-43(58)61-5)41(56)54-20-8-9-35(54)39-47-24-33(49-39)31-14-10-29(11-15-31)30-12-16-32(17-13-30)34-25-48-40(50-34)36-23-46(18-21-53(22-19-46)45(60)63-7)26-55(36)42(57)38(28(3)4)52-44(59)62-6/h10-17,24-25,27-28,35-38H,8-9,18-23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t35-,36?,37-,38-/m0/s1
InChIKeyLTUKXEMMWOLVRU-ZNJJWNFJSA-N
XLogP6.68
TPSA204.18 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.03
LogP ≤ 56.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate (CID 58313176) is methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is COC(=O)N[C@H](C(=O)N1CC2(CCN(C(=O)OC)CC2)CC1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is LTUKXEMMWOLVRU-ZNJJWNFJSA-N. The full InChI is InChI=1S/C46H59N9O8/c1-27(2)37(51-43(58)61-5)41(56)54-20-8-9-35(54)39-47-24-33(49-39)31-14-10-29(11-15-31)30-12-16-32(17-13-30)34-25-48-40(50-34)36-23-46(18-21-53(22-19-46)45(60)63-7)26-55(36)42(57)38(28(3)4)52-44(59)62-6/h10-17,24-25,27-28,35-38H,8-9,18-23,26H2,1-7H3,(H,47,49)(H,48,50)(H,51,58)(H,52,59)/t35-,36?,37-,38-/m0/s1.
What are the key properties of methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate?
methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 866.03 g/mol, XLogP of 6.68, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-3-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58313176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).