methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C36H46N8O6 — CID 86576641

IUPACmethyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc4nc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C36H46N8O6/c1-19(2)29(41-35(47)49-5)33(45)43-15-7-9-27(43)31-37-23-13-11-21(17-25(23)39-31)22-12-14-24-26(18-22)40-32(38-24)28-10-8-16-44(28)34(46)30(20(3)4)42-36(48)50-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48)/t27?,28?,29-,30-/m0/s1
InChIKeyYHJWHJAVSYEQJM-AGTZKDDFSA-N
MW686.81 g/mol
LogP5.19
Rot. Bonds9

About methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 86576641) has the molecular formula C36H46N8O6 and a molecular weight of 686.81 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID86576641
Molecular FormulaC36H46N8O6
Molecular Weight686.81 g/mol
Exact Mass686.35
IUPAC Namemethyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc4nc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2[nH]1)C(C)C
InChIInChI=1S/C36H46N8O6/c1-19(2)29(41-35(47)49-5)33(45)43-15-7-9-27(43)31-37-23-13-11-21(17-25(23)39-31)22-12-14-24-26(18-22)40-32(38-24)28-10-8-16-44(28)34(46)30(20(3)4)42-36(48)50-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48)/t27?,28?,29-,30-/m0/s1
InChIKeyYHJWHJAVSYEQJM-AGTZKDDFSA-N
XLogP5.19
TPSA174.64 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 55.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-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-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 86576641) is methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2ccc(-c3ccc4nc(C5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YHJWHJAVSYEQJM-AGTZKDDFSA-N. The full InChI is InChI=1S/C36H46N8O6/c1-19(2)29(41-35(47)49-5)33(45)43-15-7-9-27(43)31-37-23-13-11-21(17-25(23)39-31)22-12-14-24-26(18-22)40-32(38-24)28-10-8-16-44(28)34(46)30(20(3)4)42-36(48)50-6/h11-14,17-20,27-30H,7-10,15-16H2,1-6H3,(H,37,39)(H,38,40)(H,41,47)(H,42,48)/t27?,28?,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 686.81 g/mol, XLogP of 5.19, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[2-[6-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 86576641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).