methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H48N8O8 — CID 58384761

IUPACmethyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)o2)c1)C(C)C
InChIInChI=1S/C39H48N8O8/c1-21(2)31(44-38(51)53-5)36(49)46-16-8-12-28(46)33-42-26-15-14-23(19-27(26)43-33)30-20-40-35(55-30)24-10-7-11-25(18-24)41-34(48)29-13-9-17-47(29)37(50)32(22(3)4)45-39(52)54-6/h7,10-11,14-15,18-22,28-29,31-32H,8-9,12-13,16-17H2,1-6H3,(H,41,48)(H,42,43)(H,44,51)(H,45,52)/t28-,29-,31-,32-/m0/s1
InChIKeyHAJKBNNXAOUYQQ-ATVIEFTBSA-N
MW756.86 g/mol
LogP5.24
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58384761) has the molecular formula C39H48N8O8 and a molecular weight of 756.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58384761
Molecular FormulaC39H48N8O8
Molecular Weight756.86 g/mol
Exact Mass756.36
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)o2)c1)C(C)C
InChIInChI=1S/C39H48N8O8/c1-21(2)31(44-38(51)53-5)36(49)46-16-8-12-28(46)33-42-26-15-14-23(19-27(26)43-33)30-20-40-35(55-30)24-10-7-11-25(18-24)41-34(48)29-13-9-17-47(29)37(50)32(22(3)4)45-39(52)54-6/h7,10-11,14-15,18-22,28-29,31-32H,8-9,12-13,16-17H2,1-6H3,(H,41,48)(H,42,43)(H,44,51)(H,45,52)/t28-,29-,31-,32-/m0/s1
InChIKeyHAJKBNNXAOUYQQ-ATVIEFTBSA-N
XLogP5.24
TPSA201.09 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.86
LogP ≤ 55.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-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-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58384761) is methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-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-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cccc(-c2ncc(-c3ccc4nc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c4c3)o2)c1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is HAJKBNNXAOUYQQ-ATVIEFTBSA-N. The full InChI is InChI=1S/C39H48N8O8/c1-21(2)31(44-38(51)53-5)36(49)46-16-8-12-28(46)33-42-26-15-14-23(19-27(26)43-33)30-20-40-35(55-30)24-10-7-11-25(18-24)41-34(48)29-13-9-17-47(29)37(50)32(22(3)4)45-39(52)54-6/h7,10-11,14-15,18-22,28-29,31-32H,8-9,12-13,16-17H2,1-6H3,(H,41,48)(H,42,43)(H,44,51)(H,45,52)/t28-,29-,31-,32-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 756.86 g/mol, XLogP of 5.24, 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-[6-[2-[3-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1,3-oxazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58384761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).