methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C41H50N8O6S2 — CID 71609428

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)SCCS2
InChIInChI=1S/C41H50N8O6S2/c1-6-29(46-39(52)54-4)37(50)49-23-41(56-18-19-57-41)20-33(49)36-43-22-31(45-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-21-42-35(44-30)32-8-7-17-48(32)38(51)34(24(2)3)47-40(53)55-5/h9-16,21-22,24,29,32-34H,6-8,17-20,23H2,1-5H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t29-,32-,33-,34-/m0/s1
InChIKeyFEDRNMKZXWPYMQ-UYDQTSAYSA-N
MW815.04 g/mol
LogP6.76
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 71609428) has the molecular formula C41H50N8O6S2 and a molecular weight of 815.04 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID71609428
Molecular FormulaC41H50N8O6S2
Molecular Weight815.04 g/mol
Exact Mass814.33
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC[C@H](NC(=O)OC)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)SCCS2
InChIInChI=1S/C41H50N8O6S2/c1-6-29(46-39(52)54-4)37(50)49-23-41(56-18-19-57-41)20-33(49)36-43-22-31(45-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-21-42-35(44-30)32-8-7-17-48(32)38(51)34(24(2)3)47-40(53)55-5/h9-16,21-22,24,29,32-34H,6-8,17-20,23H2,1-5H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t29-,32-,33-,34-/m0/s1
InChIKeyFEDRNMKZXWPYMQ-UYDQTSAYSA-N
XLogP6.76
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.04
LogP ≤ 56.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 71609428) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-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-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is CC[C@H](NC(=O)OC)C(=O)N1CC2(C[C@H]1c1ncc(-c3ccc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)cc4)cc3)[nH]1)SCCS2.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is FEDRNMKZXWPYMQ-UYDQTSAYSA-N. The full InChI is InChI=1S/C41H50N8O6S2/c1-6-29(46-39(52)54-4)37(50)49-23-41(56-18-19-57-41)20-33(49)36-43-22-31(45-36)28-15-11-26(12-16-28)25-9-13-27(14-10-25)30-21-42-35(44-30)32-8-7-17-48(32)38(51)34(24(2)3)47-40(53)55-5/h9-16,21-22,24,29,32-34H,6-8,17-20,23H2,1-5H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)/t29-,32-,33-,34-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 815.04 g/mol, XLogP of 6.76, 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-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[(2S)-2-(methoxycarbonylamino)butanoyl]-1,4-dithia-7-azaspiro[4.4]nonan-8-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 71609428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).