methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H47N9O8 — CID 53303690

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)nc2o1)C(C)C
InChIInChI=1S/C37H47N9O8/c1-20(2)29(42-36(50)52-5)33(48)45-15-7-9-26(45)31-38-17-24(39-31)22-11-13-23(14-12-22)25-18-44-19-28(54-35(44)40-25)41-32(47)27-10-8-16-46(27)34(49)30(21(3)4)43-37(51)53-6/h11-14,17-21,26-27,29-30H,7-10,15-16H2,1-6H3,(H,38,39)(H,41,47)(H,42,50)(H,43,51)/t26-,27-,29-,30-/m0/s1
InChIKeyNCRCATYBQHAOID-ZHTHUIBPSA-N
MW745.84 g/mol
LogP4.34
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53303690) has the molecular formula C37H47N9O8 and a molecular weight of 745.84 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]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-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID53303690
Molecular FormulaC37H47N9O8
Molecular Weight745.84 g/mol
Exact Mass745.35
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)nc2o1)C(C)C
InChIInChI=1S/C37H47N9O8/c1-20(2)29(42-36(50)52-5)33(48)45-15-7-9-26(45)31-38-17-24(39-31)22-11-13-23(14-12-22)25-18-44-19-28(54-35(44)40-25)41-32(47)27-10-8-16-46(27)34(49)30(21(3)4)43-37(51)53-6/h11-14,17-21,26-27,29-30H,7-10,15-16H2,1-6H3,(H,38,39)(H,41,47)(H,42,50)(H,43,51)/t26-,27-,29-,30-/m0/s1
InChIKeyNCRCATYBQHAOID-ZHTHUIBPSA-N
XLogP4.34
TPSA205.50 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.84
LogP ≤ 54.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]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-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]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-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53303690) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]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-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]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-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-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]1C(=O)Nc1cn2cc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc3)nc2o1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NCRCATYBQHAOID-ZHTHUIBPSA-N. The full InChI is InChI=1S/C37H47N9O8/c1-20(2)29(42-36(50)52-5)33(48)45-15-7-9-26(45)31-38-17-24(39-31)22-11-13-23(14-12-22)25-18-44-19-28(54-35(44)40-25)41-32(47)27-10-8-16-46(27)34(49)30(21(3)4)43-37(51)53-6/h11-14,17-21,26-27,29-30H,7-10,15-16H2,1-6H3,(H,38,39)(H,41,47)(H,42,50)(H,43,51)/t26-,27-,29-,30-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 745.84 g/mol, XLogP of 4.34, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[2-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]oxazol-6-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53303690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).