methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H62N8O8 — CID 71510551

IUPACmethyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCOCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCOCC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C48H62N8O8/c1-29(2)39(53-45(59)61-5)43(57)55-27-47(15-19-63-20-16-47)23-37(55)41-49-25-35(51-41)33-11-7-31(8-12-33)32-9-13-34(14-10-32)36-26-50-42(52-36)38-24-48(17-21-64-22-18-48)28-56(38)44(58)40(30(3)4)54-46(60)62-6/h7-14,25-26,29-30,37-40H,15-24,27-28H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,38-,39-,40-/m0/s1
InChIKeyCYDCGTIECOWZAN-YKKXUYLKSA-N
MW879.07 g/mol
LogP7.04
Rot. Bonds11

About methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71510551) has the molecular formula C48H62N8O8 and a molecular weight of 879.07 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71510551
Molecular FormulaC48H62N8O8
Molecular Weight879.07 g/mol
Exact Mass878.47
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC2(CCOCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCOCC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C
InChIInChI=1S/C48H62N8O8/c1-29(2)39(53-45(59)61-5)43(57)55-27-47(15-19-63-20-16-47)23-37(55)41-49-25-35(51-41)33-11-7-31(8-12-33)32-9-13-34(14-10-32)36-26-50-42(52-36)38-24-48(17-21-64-22-18-48)28-56(38)44(58)40(30(3)4)54-46(60)62-6/h7-14,25-26,29-30,37-40H,15-24,27-28H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,38-,39-,40-/m0/s1
InChIKeyCYDCGTIECOWZAN-YKKXUYLKSA-N
XLogP7.04
TPSA193.10 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.07
LogP ≤ 57.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71510551) is methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC2(CCOCC2)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CCOCC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CYDCGTIECOWZAN-YKKXUYLKSA-N. The full InChI is InChI=1S/C48H62N8O8/c1-29(2)39(53-45(59)61-5)43(57)55-27-47(15-19-63-20-16-47)23-37(55)41-49-25-35(51-41)33-11-7-31(8-12-33)32-9-13-34(14-10-32)36-26-50-42(52-36)38-24-48(17-21-64-22-18-48)28-56(38)44(58)40(30(3)4)54-46(60)62-6/h7-14,25-26,29-30,37-40H,15-24,27-28H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t37-,38-,39-,40-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 879.07 g/mol, XLogP of 7.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[5-[4-[4-[2-[(3S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-8-oxa-2-azaspiro[4.5]decan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-8-oxa-2-azaspiro[4.5]decan-2-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71510551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).