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

C38H48N10O8 — CID 57411858

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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]1c1ncc(C(=O)c2ocnc2Nc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H48N10O8/c1-20(2)28(45-37(52)54-5)35(50)47-15-7-9-26(47)32-39-17-24(43-32)22-11-13-23(14-12-22)42-34-31(56-19-41-34)30(49)25-18-40-33(44-25)27-10-8-16-48(27)36(51)29(21(3)4)46-38(53)55-6/h11-14,17-21,26-29,42H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,45,52)(H,46,53)/t26-,27-,28-,29-/m0/s1
InChIKeyKMQJEGUXLFPJKD-DZUOILHNSA-N
MW772.86 g/mol
LogP4.85
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57411858) has the molecular formula C38H48N10O8 and a molecular weight of 772.86 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57411858
Molecular FormulaC38H48N10O8
Molecular Weight772.86 g/mol
Exact Mass772.37
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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]1c1ncc(C(=O)c2ocnc2Nc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H48N10O8/c1-20(2)28(45-37(52)54-5)35(50)47-15-7-9-26(47)32-39-17-24(43-32)22-11-13-23(14-12-22)42-34-31(56-19-41-34)30(49)25-18-40-33(44-25)27-10-8-16-48(27)36(51)29(21(3)4)46-38(53)55-6/h11-14,17-21,26-29,42H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,45,52)(H,46,53)/t26-,27-,28-,29-/m0/s1
InChIKeyKMQJEGUXLFPJKD-DZUOILHNSA-N
XLogP4.85
TPSA229.77 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.86
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57411858) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]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]1c1ncc(C(=O)c2ocnc2Nc2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KMQJEGUXLFPJKD-DZUOILHNSA-N. The full InChI is InChI=1S/C38H48N10O8/c1-20(2)28(45-37(52)54-5)35(50)47-15-7-9-26(47)32-39-17-24(43-32)22-11-13-23(14-12-22)42-34-31(56-19-41-34)30(49)25-18-40-33(44-25)27-10-8-16-48(27)36(51)29(21(3)4)46-38(53)55-6/h11-14,17-21,26-29,42H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,45,52)(H,46,53)/t26-,27-,28-,29-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 772.86 g/mol, XLogP of 4.85, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazole-5-carbonyl]-1,3-oxazol-4-yl]amino]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57411858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).