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

C39H50N10O7 — CID 57410083

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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(Nc2cc[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/C39H50N10O7/c1-21(2)30(46-38(53)55-5)36(51)48-17-7-9-27(48)34-41-19-26(44-34)23-11-13-24(14-12-23)33(50)32-25(15-16-40-32)43-29-20-42-35(45-29)28-10-8-18-49(28)37(52)31(22(3)4)47-39(54)56-6/h11-16,19-22,27-28,30-31,40,43H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,45)(H,46,53)(H,47,54)/t27-,28-,30-,31-/m0/s1
InChIKeyLMXIHQDZRWBALJ-QMMMHVTISA-N
MW770.89 g/mol
LogP5.19
Rot. Bonds13

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

methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57410083) has the molecular formula C39H50N10O7 and a molecular weight of 770.89 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57410083
Molecular FormulaC39H50N10O7
Molecular Weight770.89 g/mol
Exact Mass770.39
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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(Nc2cc[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/C39H50N10O7/c1-21(2)30(46-38(53)55-5)36(51)48-17-7-9-27(48)34-41-19-26(44-34)23-11-13-24(14-12-23)33(50)32-25(15-16-40-32)43-29-20-42-35(45-29)28-10-8-18-49(28)37(52)31(22(3)4)47-39(54)56-6/h11-16,19-22,27-28,30-31,40,43H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,45)(H,46,53)(H,47,54)/t27-,28-,30-,31-/m0/s1
InChIKeyLMXIHQDZRWBALJ-QMMMHVTISA-N
XLogP5.19
TPSA219.53 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 55.19
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57410083) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-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(Nc2cc[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-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LMXIHQDZRWBALJ-QMMMHVTISA-N. The full InChI is InChI=1S/C39H50N10O7/c1-21(2)30(46-38(53)55-5)36(51)48-17-7-9-27(48)34-41-19-26(44-34)23-11-13-24(14-12-23)33(50)32-25(15-16-40-32)43-29-20-42-35(45-29)28-10-8-18-49(28)37(52)31(22(3)4)47-39(54)56-6/h11-16,19-22,27-28,30-31,40,43H,7-10,17-18H2,1-6H3,(H,41,44)(H,42,45)(H,46,53)(H,47,54)/t27-,28-,30-,31-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 770.89 g/mol, XLogP of 5.19, 13 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[3-[[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]amino]-1H-pyrrole-2-carbonyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57410083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).