pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C31H47N7O5 — CID 166149119

IUPACpyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(CCC)[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OCc2cccnc2)C(C)(C)C)C1
InChIInChI=1S/C31H47N7O5/c1-6-13-37(14-7-2)24-16-25(28(40)35-23(17-32)15-22-10-12-34-27(22)39)38(19-24)29(41)26(31(3,4)5)36-30(42)43-20-21-9-8-11-33-18-21/h8-9,11,18,22-26H,6-7,10,12-16,19-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23?,24+,25-,26+/m0/s1
InChIKeySYHCTPSJUKTTEC-MMBLVWGISA-N
MW597.76 g/mol
LogP2.35
Rot. Bonds13

About pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 166149119) has the molecular formula C31H47N7O5 and a molecular weight of 597.76 g/mol. Its IUPAC name is pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namepyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID166149119
Molecular FormulaC31H47N7O5
Molecular Weight597.76 g/mol
Exact Mass597.36
IUPAC Namepyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCCCN(CCC)[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OCc2cccnc2)C(C)(C)C)C1
InChIInChI=1S/C31H47N7O5/c1-6-13-37(14-7-2)24-16-25(28(40)35-23(17-32)15-22-10-12-34-27(22)39)38(19-24)29(41)26(31(3,4)5)36-30(42)43-20-21-9-8-11-33-18-21/h8-9,11,18,22-26H,6-7,10,12-16,19-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23?,24+,25-,26+/m0/s1
InChIKeySYHCTPSJUKTTEC-MMBLVWGISA-N
XLogP2.35
TPSA156.76 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3R)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-propan-2-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166149093
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[(1S)-1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]-4-methylpyrrolidine-2-carboxamide;propane
CID 166149102
tert-butyl (3S)-3-[[1-cyano-2-(2-oxopyrrolidin-3-yl)ethyl]carbamoyl]-4-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]piperazine-1-carboxylate
CID 166149099
(1R,2S,5S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopiperidin-3-yl]ethyl]-3-[(2S)-3,3-dimethyl-2-(pyridin-3-ylmethylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
CID 166149168
(2R)-4-benzyl-N-[(1R)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]piperazine-2-carboxamide
CID 166149116
(4R)-1-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-N-[3,4-dioxo-1-(2-oxopiperidin-3-yl)-4-(5-phenyl-1,3-thiazol-2-yl)butan-2-yl]-4-(dipropylamino)pyrrolidine-2-carboxamide;ethane
CID 169122553
(1R,2S,3S,6R,7S)-N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-4-[(2S)-2-(furan-2-carbonylamino)-3,3-dimethylbutanoyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3-carboxamide
CID 166466464
methyl N-[(2S)-1-[(1S,2R,3S,6R,7S,9R)-3-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-9-fluoro-4-azatricyclo[5.2.1.02,6]decan-4-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170671890
tert-butyl N-[(2S)-1-[(3aR,4S,6aR)-4-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 166149128
tert-butyl (2S)-3,3-dimethyl-2-(pyridin-3-ylmethoxycarbonylamino)butanoate
CID 67405744
[1-[(2S)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamic acid
CID 167065163
N-[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]-1-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-4,4-dimethylpiperidine-2-carboxamide
CID 164701736

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 166149119) is pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCN(CCC)[C@@H]1C[C@@H](C(=O)NC(C#N)C[C@@H]2CCNC2=O)N(C(=O)[C@@H](NC(=O)OCc2cccnc2)C(C)(C)C)C1.
What is the InChIKey of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is SYHCTPSJUKTTEC-MMBLVWGISA-N. The full InChI is InChI=1S/C31H47N7O5/c1-6-13-37(14-7-2)24-16-25(28(40)35-23(17-32)15-22-10-12-34-27(22)39)38(19-24)29(41)26(31(3,4)5)36-30(42)43-20-21-9-8-11-33-18-21/h8-9,11,18,22-26H,6-7,10,12-16,19-20H2,1-5H3,(H,34,39)(H,35,40)(H,36,42)/t22-,23?,24+,25-,26+/m0/s1.
What are the key properties of pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 597.76 g/mol, XLogP of 2.35, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl N-[(2S)-1-[(2S,4R)-2-[[1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(dipropylamino)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 166149119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).