methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H58N8O4 — CID 58449610

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C)[nH]4)CC3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H58N8O4/c1-24(2)34(45-40(51)52-7)38(49)47-20-8-10-32(47)36-41-22-30(43-36)28-16-12-26(13-17-28)27-14-18-29(19-15-27)31-23-42-37(44-31)33-11-9-21-48(33)39(50)35(25(3)4)46(5)6/h12-13,16-17,22-25,27,29,32-35H,8-11,14-15,18-21H2,1-7H3,(H,41,43)(H,42,44)(H,45,51)/t27?,29?,32-,33-,34-,35-/m0/s1
InChIKeyMKNCFEZVUQNQCY-CVMOGPRWSA-N
MW714.96 g/mol
LogP6.53
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58449610) has the molecular formula C40H58N8O4 and a molecular weight of 714.96 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58449610
Molecular FormulaC40H58N8O4
Molecular Weight714.96 g/mol
Exact Mass714.46
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C)[nH]4)CC3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H58N8O4/c1-24(2)34(45-40(51)52-7)38(49)47-20-8-10-32(47)36-41-22-30(43-36)28-16-12-26(13-17-28)27-14-18-29(19-15-27)31-23-42-37(44-31)33-11-9-21-48(33)39(50)35(25(3)4)46(5)6/h12-13,16-17,22-25,27,29,32-35H,8-11,14-15,18-21H2,1-7H3,(H,41,43)(H,42,44)(H,45,51)/t27?,29?,32-,33-,34-,35-/m0/s1
InChIKeyMKNCFEZVUQNQCY-CVMOGPRWSA-N
XLogP6.53
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58449610) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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(-c2ccc(C3CCC(c4cnc([C@@H]5CCCN5C(=O)[C@H](C(C)C)N(C)C)[nH]4)CC3)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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MKNCFEZVUQNQCY-CVMOGPRWSA-N. The full InChI is InChI=1S/C40H58N8O4/c1-24(2)34(45-40(51)52-7)38(49)47-20-8-10-32(47)36-41-22-30(43-36)28-16-12-26(13-17-28)27-14-18-29(19-15-27)31-23-42-37(44-31)33-11-9-21-48(33)39(50)35(25(3)4)46(5)6/h12-13,16-17,22-25,27,29,32-35H,8-11,14-15,18-21H2,1-7H3,(H,41,43)(H,42,44)(H,45,51)/t27?,29?,32-,33-,34-,35-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 714.96 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 7 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-(dimethylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58449610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).