methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H49N7O6S — CID 158830694

IUPACmethyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C1=Nc2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)s3)cc2C1)C(C)C
InChIInChI=1S/C39H49N7O6S/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-30(45)28-20-25-19-24(12-15-27(25)41-28)11-13-26-14-16-32(53-26)29-21-40-35(42-29)31-10-8-18-46(31)37(48)34(23(3)4)44-39(50)52-6/h11-16,19,21-23,30-31,33-34H,7-10,17-18,20H2,1-6H3,(H,40,42)(H,43,49)(H,44,50)/b13-11+/t30-,31-,33?,34?/m0/s1
InChIKeyYSBDTZCKUIVBTR-OTWNDDHVSA-N
MW743.93 g/mol
LogP6.35
Rot. Bonds11

About methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 158830694) has the molecular formula C39H49N7O6S and a molecular weight of 743.93 g/mol. Its IUPAC name is methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID158830694
Molecular FormulaC39H49N7O6S
Molecular Weight743.93 g/mol
Exact Mass743.35
IUPAC Namemethyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCC[C@H]1C1=Nc2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)s3)cc2C1)C(C)C
InChIInChI=1S/C39H49N7O6S/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-30(45)28-20-25-19-24(12-15-27(25)41-28)11-13-26-14-16-32(53-26)29-21-40-35(42-29)31-10-8-18-46(31)37(48)34(23(3)4)44-39(50)52-6/h11-16,19,21-23,30-31,33-34H,7-10,17-18,20H2,1-6H3,(H,40,42)(H,43,49)(H,44,50)/b13-11+/t30-,31-,33?,34?/m0/s1
InChIKeyYSBDTZCKUIVBTR-OTWNDDHVSA-N
XLogP6.35
TPSA158.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.93
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158830692
methyl N-[(2S)-1-[(2S)-2-[5-(5-ethenylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129067958
methyl N-[(2R)-1-[(2R)-2-[5-[5-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thieno[3,2-b]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 171351781
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[5-(5-thiophen-2-ylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 57385835
methyl N-[3-methyl-1-oxo-1-[2-(5-thiophen-2-yl-1H-imidazol-2-yl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 76533214
methyl N-[1-[2-[5-[6-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57339477
methyl N-[(2S)-1-[(2S)-2-[5-[5-[(E)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]prop-2-enyl]thiophen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59481437
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethenyl]phenyl]ethenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123630049
methyl N-[1-[2-[5-[7-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-9H-fluoren-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620091
methyl N-[1-[2-[5-[2-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]thiophen-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67240246
methyl N-[(2S)-1-[(2R)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59669121
methyl N-[1-[2-[5-[4-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130370614

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 158830694) is methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCC[C@H]1C1=Nc2ccc(/C=C/c3ccc(-c4cnc([C@@H]5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)s3)cc2C1)C(C)C.
What is the InChIKey of methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is YSBDTZCKUIVBTR-OTWNDDHVSA-N. The full InChI is InChI=1S/C39H49N7O6S/c1-22(2)33(43-38(49)51-5)36(47)45-17-7-9-30(45)28-20-25-19-24(12-15-27(25)41-28)11-13-26-14-16-32(53-26)29-21-40-35(42-29)31-10-8-18-46(31)37(48)34(23(3)4)44-39(50)52-6/h11-16,19,21-23,30-31,33-34H,7-10,17-18,20H2,1-6H3,(H,40,42)(H,43,49)(H,44,50)/b13-11+/t30-,31-,33?,34?/m0/s1.
What are the key properties of methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 743.93 g/mol, XLogP of 6.35, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[(2S)-2-[5-[(E)-2-[5-[2-[(2S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]thiophen-2-yl]ethenyl]-3H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 158830694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).