methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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

C39H46N8O6S2 — CID 71609616

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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
SMILESCOC(=O)NCC(=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/C39H46N8O6S2/c1-23(2)33(45-38(51)53-4)36(49)46-15-5-6-30(46)34-40-19-28(43-34)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-20-41-35(44-29)31-18-39(54-16-17-55-39)22-47(31)32(48)21-42-37(50)52-3/h7-14,19-20,23,30-31,33H,5-6,15-18,21-22H2,1-4H3,(H,40,43)(H,41,44)(H,42,50)(H,45,51)/t30-,31-,33-/m0/s1
InChIKeyKKGCSDIBLUXDPY-PHDGFQFKSA-N
MW786.98 g/mol
LogP5.98
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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 71609616) has the molecular formula C39H46N8O6S2 and a molecular weight of 786.98 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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 CID71609616
Molecular FormulaC39H46N8O6S2
Molecular Weight786.98 g/mol
Exact Mass786.30
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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
SMILESCOC(=O)NCC(=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/C39H46N8O6S2/c1-23(2)33(45-38(51)53-4)36(49)46-15-5-6-30(46)34-40-19-28(43-34)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-20-41-35(44-29)31-18-39(54-16-17-55-39)22-47(31)32(48)21-42-37(50)52-3/h7-14,19-20,23,30-31,33H,5-6,15-18,21-22H2,1-4H3,(H,40,43)(H,41,44)(H,42,50)(H,45,51)/t30-,31-,33-/m0/s1
InChIKeyKKGCSDIBLUXDPY-PHDGFQFKSA-N
XLogP5.98
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.98
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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 71609616) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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 COC(=O)NCC(=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-[2-(methoxycarbonylamino)acetyl]-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 KKGCSDIBLUXDPY-PHDGFQFKSA-N. The full InChI is InChI=1S/C39H46N8O6S2/c1-23(2)33(45-38(51)53-4)36(49)46-15-5-6-30(46)34-40-19-28(43-34)26-11-7-24(8-12-26)25-9-13-27(14-10-25)29-20-41-35(44-29)31-18-39(54-16-17-55-39)22-47(31)32(48)21-42-37(50)52-3/h7-14,19-20,23,30-31,33H,5-6,15-18,21-22H2,1-4H3,(H,40,43)(H,41,44)(H,42,50)(H,45,51)/t30-,31-,33-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(8S)-7-[2-(methoxycarbonylamino)acetyl]-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-[2-(methoxycarbonylamino)acetyl]-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 786.98 g/mol, XLogP of 5.98, 10 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-[2-(methoxycarbonylamino)acetyl]-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 71609616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).