methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C37H49N7O9 — CID 66788413

IUPACmethyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NCC(C)CC(=O)N1CCCC1C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)cc2)cc1
InChIInChI=1S/C37H49N7O9/c1-22(2)31(42-37(51)53-5)35(49)44-19-7-9-29(44)34(48)41-27-16-14-26(15-17-27)39-32(46)24-10-12-25(13-11-24)40-33(47)28-8-6-18-43(28)30(45)20-23(3)21-38-36(50)52-4/h10-17,22-23,28-29,31H,6-9,18-21H2,1-5H3,(H,38,50)(H,39,46)(H,40,47)(H,41,48)(H,42,51)
InChIKeyLGBKWOIRTNBOLK-UHFFFAOYSA-N
MW735.84 g/mol
LogP3.56
Rot. Bonds13

About methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 66788413) has the molecular formula C37H49N7O9 and a molecular weight of 735.84 g/mol. Its IUPAC name is methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID66788413
Molecular FormulaC37H49N7O9
Molecular Weight735.84 g/mol
Exact Mass735.36
IUPAC Namemethyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NCC(C)CC(=O)N1CCCC1C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)cc2)cc1
InChIInChI=1S/C37H49N7O9/c1-22(2)31(42-37(51)53-5)35(49)44-19-7-9-29(44)34(48)41-27-16-14-26(15-17-27)39-32(46)24-10-12-25(13-11-24)40-33(47)28-8-6-18-43(28)30(45)20-23(3)21-38-36(50)52-4/h10-17,22-23,28-29,31H,6-9,18-21H2,1-5H3,(H,38,50)(H,39,46)(H,40,47)(H,41,48)(H,42,51)
InChIKeyLGBKWOIRTNBOLK-UHFFFAOYSA-N
XLogP3.56
TPSA204.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.84
LogP ≤ 53.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315948
methyl N-[3-methyl-1-oxo-1-[2-[[4-[[4-[[1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate
CID 75994228
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-[(2S)-2-[[4-[[2-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]pyrimidine-5-carbonyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 162095991
methyl N-[(2S)-3-methyl-1-[(2S)-2-[[2-[[4-[[(2S)-1-[(2S)-3-methyl-2-(propanoylamino)butanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]pyrimidin-5-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 58315847
methyl N-[1-[2-[[4-(4-bromophenyl)phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66620562
methyl N-[(2S)-1-[2-[(6-bromonaphthalen-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 66743572
bis(methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate);nonahydrate
CID 90479606
methyl N-[(2S,3R)-3-methoxy-1-oxo-1-[(2S)-2-(phenylcarbamoyl)pyrrolidin-1-yl]butan-2-yl]carbamate
CID 118890438
methyl N-[(2S)-1-[(2S)-2-[[4-[(2R,5R)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59616735
methyl N-[(2S)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
methyl N-[(2S)-1-[(2S)-2-[[4-[5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-(4-phenylphenyl)pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 89007191
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]-1-[4-(triethyl-λ4-sulfanyl)phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 129182169

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 66788413) is methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NCC(C)CC(=O)N1CCCC1C(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)cc2)cc1.
What is the InChIKey of methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is LGBKWOIRTNBOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O9/c1-22(2)31(42-37(51)53-5)35(49)44-19-7-9-29(44)34(48)41-27-16-14-26(15-17-27)39-32(46)24-10-12-25(13-11-24)40-33(47)28-8-6-18-43(28)30(45)20-23(3)21-38-36(50)52-4/h10-17,22-23,28-29,31H,6-9,18-21H2,1-5H3,(H,38,50)(H,39,46)(H,40,47)(H,41,48)(H,42,51).
What are the key properties of methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 735.84 g/mol, XLogP of 3.56, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[[4-[[4-[[1-[4-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]benzoyl]amino]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 66788413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).