methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

C44H54N8O7 — CID 53306791

IUPACmethyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C44H54N8O7/c1-26(2)36(50-43(56)58-4)41(54)52-25-44(18-19-44)22-35(52)38-45-23-32(46-38)29-14-10-27(11-15-29)28-12-16-30(17-13-28)37-33-24-59-21-6-5-8-31(48-42(55)57-3)40(53)51-20-7-9-34(51)39(47-33)49-37/h10-17,23,26,31,34-36H,5-9,18-22,24-25H2,1-4H3,(H,45,46)(H,47,49)(H,48,55)(H,50,56)/t31-,34-,35-,36-/m0/s1
InChIKeyLPDPOCJVQYPJRH-SNZVYYTPSA-N
MW806.96 g/mol
LogP6.66
Rot. Bonds8

About methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate

methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (PubChem CID 53306791) has the molecular formula C44H54N8O7 and a molecular weight of 806.96 g/mol. Its IUPAC name is methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
PubChem CID53306791
Molecular FormulaC44H54N8O7
Molecular Weight806.96 g/mol
Exact Mass806.41
IUPAC Namemethyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate
SMILESCOC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O
InChIInChI=1S/C44H54N8O7/c1-26(2)36(50-43(56)58-4)41(54)52-25-44(18-19-44)22-35(52)38-45-23-32(46-38)29-14-10-27(11-15-29)28-12-16-30(17-13-28)37-33-24-59-21-6-5-8-31(48-42(55)57-3)40(53)51-20-7-9-34(51)39(47-33)49-37/h10-17,23,26,31,34-36H,5-9,18-22,24-25H2,1-4H3,(H,45,46)(H,47,49)(H,48,55)(H,50,56)/t31-,34-,35-,36-/m0/s1
InChIKeyLPDPOCJVQYPJRH-SNZVYYTPSA-N
XLogP6.66
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.96
LogP ≤ 56.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
The IUPAC name of methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate (CID 53306791) is methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate.
What is the SMILES notation for methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
The canonical SMILES for methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is COC(=O)N[C@H]1CCCCOCc2[nH]c(nc2-c2ccc(-c3ccc(-c4cnc([C@@H]5CC6(CC6)CN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[C@@H]2CCCN2C1=O.
What is the InChIKey of methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
The InChIKey is LPDPOCJVQYPJRH-SNZVYYTPSA-N. The full InChI is InChI=1S/C44H54N8O7/c1-26(2)36(50-43(56)58-4)41(54)52-25-44(18-19-44)22-35(52)38-45-23-32(46-38)29-14-10-27(11-15-29)28-12-16-30(17-13-28)37-33-24-59-21-6-5-8-31(48-42(55)57-3)40(53)51-20-7-9-34(51)39(47-33)49-37/h10-17,23,26,31,34-36H,5-9,18-22,24-25H2,1-4H3,(H,45,46)(H,47,49)(H,48,55)(H,50,56)/t31-,34-,35-,36-/m0/s1.
What are the key properties of methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate?
methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate has a molecular weight of 806.96 g/mol, XLogP of 6.66, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,8S)-16-[4-[4-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]phenyl]phenyl]-7-oxo-13-oxa-6,17,18-triazatricyclo[13.2.1.02,6]octadeca-1(17),15-dien-8-yl]carbamate is sourced from PubChem (CID 53306791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).