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

C38H49N11O7 — CID 57411623

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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(Nc2nc[nH]c2C(=O)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H49N11O7/c1-20(2)28(46-37(53)55-5)35(51)48-15-7-9-25(48)32-39-17-24(43-32)22-11-13-23(14-12-22)31(50)30-34(42-19-41-30)45-27-18-40-33(44-27)26-10-8-16-49(26)36(52)29(21(3)4)47-38(54)56-6/h11-14,17-21,25-26,28-29,45H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,41,42)(H,46,53)(H,47,54)/t25-,26-,28-,29-/m0/s1
InChIKeyXIPXJGQTMSTAGN-DZXSPZCNSA-N
MW771.88 g/mol
LogP4.59
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57411623) has the molecular formula C38H49N11O7 and a molecular weight of 771.88 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57411623
Molecular FormulaC38H49N11O7
Molecular Weight771.88 g/mol
Exact Mass771.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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(Nc2nc[nH]c2C(=O)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)cc2)[nH]1)C(C)C
InChIInChI=1S/C38H49N11O7/c1-20(2)28(46-37(53)55-5)35(51)48-15-7-9-25(48)32-39-17-24(43-32)22-11-13-23(14-12-22)31(50)30-34(42-19-41-30)45-27-18-40-33(44-27)26-10-8-16-49(26)36(52)29(21(3)4)47-38(54)56-6/h11-14,17-21,25-26,28-29,45H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,41,42)(H,46,53)(H,47,54)/t25-,26-,28-,29-/m0/s1
InChIKeyXIPXJGQTMSTAGN-DZXSPZCNSA-N
XLogP4.59
TPSA232.42 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57411623) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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(Nc2nc[nH]c2C(=O)c2ccc(-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-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XIPXJGQTMSTAGN-DZXSPZCNSA-N. The full InChI is InChI=1S/C38H49N11O7/c1-20(2)28(46-37(53)55-5)35(51)48-15-7-9-25(48)32-39-17-24(43-32)22-11-13-23(14-12-22)31(50)30-34(42-19-41-30)45-27-18-40-33(44-27)26-10-8-16-49(26)36(52)29(21(3)4)47-38(54)56-6/h11-14,17-21,25-26,28-29,45H,7-10,15-16H2,1-6H3,(H,39,43)(H,40,44)(H,41,42)(H,46,53)(H,47,54)/t25-,26-,28-,29-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]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-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 771.88 g/mol, XLogP of 4.59, 13 rotatable bonds, 6 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-[4-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-imidazole-5-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57411623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).