methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C45H56N8O6 — CID 155520174

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CC2(C3)Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3C2)[nH]1)C(C)C
InChIInChI=1S/C45H56N8O6/c1-25(2)37(50-43(56)58-5)41(54)52-15-7-9-35(52)39-46-23-33(48-39)27-11-13-29-19-45(21-31(29)17-27)20-30-14-12-28(18-32(30)22-45)34-24-47-40(49-34)36-10-8-16-53(36)42(55)38(26(3)4)51-44(57)59-6/h11-14,17-18,23-26,35-38H,7-10,15-16,19-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-,45?/m0/s1
InChIKeyPBGKFYFBYNXFHV-GHCZYRNDSA-N
MW804.99 g/mol
LogP6.44
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 155520174) has the molecular formula C45H56N8O6 and a molecular weight of 804.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID155520174
Molecular FormulaC45H56N8O6
Molecular Weight804.99 g/mol
Exact Mass804.43
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CC2(C3)Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3C2)[nH]1)C(C)C
InChIInChI=1S/C45H56N8O6/c1-25(2)37(50-43(56)58-5)41(54)52-15-7-9-35(52)39-46-23-33(48-39)27-11-13-29-19-45(21-31(29)17-27)20-30-14-12-28(18-32(30)22-45)34-24-47-40(49-34)36-10-8-16-53(36)42(55)38(26(3)4)51-44(57)59-6/h11-14,17-18,23-26,35-38H,7-10,15-16,19-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-,45?/m0/s1
InChIKeyPBGKFYFBYNXFHV-GHCZYRNDSA-N
XLogP6.44
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.99
LogP ≤ 56.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-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-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 155520174) is methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)CC2(C3)Cc3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3C2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PBGKFYFBYNXFHV-GHCZYRNDSA-N. The full InChI is InChI=1S/C45H56N8O6/c1-25(2)37(50-43(56)58-5)41(54)52-15-7-9-35(52)39-46-23-33(48-39)27-11-13-29-19-45(21-31(29)17-27)20-30-14-12-28(18-32(30)22-45)34-24-47-40(49-34)36-10-8-16-53(36)42(55)38(26(3)4)51-44(57)59-6/h11-14,17-18,23-26,35-38H,7-10,15-16,19-22H2,1-6H3,(H,46,48)(H,47,49)(H,50,56)(H,51,57)/t35-,36-,37-,38-,45?/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 804.99 g/mol, XLogP of 6.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[5'-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,2'-spirobi[1,3-dihydroindene]-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 155520174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).