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

C36H49N9O8 — CID 58315847

IUPACmethyl 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
SMILESCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)Nc2ncc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cn2)cc1)C(C)C
InChIInChI=1S/C36H49N9O8/c1-7-27(46)41-28(20(2)3)33(50)44-16-8-10-25(44)31(48)39-23-14-12-22(13-15-23)30(47)43-35-37-18-24(19-38-35)40-32(49)26-11-9-17-45(26)34(51)29(21(4)5)42-36(52)53-6/h12-15,18-21,25-26,28-29H,7-11,16-17H2,1-6H3,(H,39,48)(H,40,49)(H,41,46)(H,42,52)(H,37,38,43,47)/t25-,26-,28-,29-/m0/s1
InChIKeyISEMRXTUHXMRSX-DZXSPZCNSA-N
MW735.84 g/mol
LogP2.52
Rot. Bonds13

About 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

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 (PubChem CID 58315847) has the molecular formula C36H49N9O8 and a molecular weight of 735.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58315847
Molecular FormulaC36H49N9O8
Molecular Weight735.84 g/mol
Exact Mass735.37
IUPAC Namemethyl 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
SMILESCCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)Nc2ncc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cn2)cc1)C(C)C
InChIInChI=1S/C36H49N9O8/c1-7-27(46)41-28(20(2)3)33(50)44-16-8-10-25(44)31(48)39-23-14-12-22(13-15-23)30(47)43-35-37-18-24(19-38-35)40-32(49)26-11-9-17-45(26)34(51)29(21(4)5)42-36(52)53-6/h12-15,18-21,25-26,28-29H,7-11,16-17H2,1-6H3,(H,39,48)(H,40,49)(H,41,46)(H,42,52)(H,37,38,43,47)/t25-,26-,28-,29-/m0/s1
InChIKeyISEMRXTUHXMRSX-DZXSPZCNSA-N
XLogP2.52
TPSA221.13 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500735.84
LogP ≤ 52.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 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 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;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-[[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-[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
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)-1-[(2S)-2-[(5-bromopyrimidin-2-yl)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58315885
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
[4-[(2R,5R)-2,5-bis[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-1-yl]phenyl]-triethylsilanuide
CID 163990393
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc(C(=O)Nc2ncc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)cn2)cc1)C(C)C.
What is the InChIKey of 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?
The InChIKey is ISEMRXTUHXMRSX-DZXSPZCNSA-N. The full InChI is InChI=1S/C36H49N9O8/c1-7-27(46)41-28(20(2)3)33(50)44-16-8-10-25(44)31(48)39-23-14-12-22(13-15-23)30(47)43-35-37-18-24(19-38-35)40-32(49)26-11-9-17-45(26)34(51)29(21(4)5)42-36(52)53-6/h12-15,18-21,25-26,28-29H,7-11,16-17H2,1-6H3,(H,39,48)(H,40,49)(H,41,46)(H,42,52)(H,37,38,43,47)/t25-,26-,28-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 735.84 g/mol, XLogP of 2.52, 13 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58315847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).