5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate

C31H41N5O8 — CID 66855322

IUPAC5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate
SMILESCOC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NCC2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C31H41N5O8/c1-31(2,3)44-27(38)15-14-22(30(41)42-4)33-28(39)23-17-26(36(34-23)21-9-6-5-7-10-21)43-19-25(37)35-16-8-11-24(35)29(40)32-18-20-12-13-20/h5-7,9-10,17,20,22,24H,8,11-16,18-19H2,1-4H3,(H,32,40)(H,33,39)/t22-,24-/m0/s1
InChIKeyJDQRZHRGRACROO-UPVQGACJSA-N
MW611.70 g/mol
LogP2.16
Rot. Bonds13

About 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate

5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate (PubChem CID 66855322) has the molecular formula C31H41N5O8 and a molecular weight of 611.70 g/mol. Its IUPAC name is 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate.

Molecular Properties

Compound Name5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate
PubChem CID66855322
Molecular FormulaC31H41N5O8
Molecular Weight611.70 g/mol
Exact Mass611.30
IUPAC Name5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate
SMILESCOC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NCC2CC2)n(-c2ccccc2)n1
InChIInChI=1S/C31H41N5O8/c1-31(2,3)44-27(38)15-14-22(30(41)42-4)33-28(39)23-17-26(36(34-23)21-9-6-5-7-10-21)43-19-25(37)35-16-8-11-24(35)29(40)32-18-20-12-13-20/h5-7,9-10,17,20,22,24H,8,11-16,18-19H2,1-4H3,(H,32,40)(H,33,39)/t22-,24-/m0/s1
InChIKeyJDQRZHRGRACROO-UPVQGACJSA-N
XLogP2.16
TPSA158.16 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.70
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carboxylic acid
CID 66854866
(4S)-4-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-(3-fluorophenyl)pyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854927
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[5-[2-oxo-2-[(2S)-2-(2,2,2-trifluoroethylcarbamoyl)pyrrolidin-1-yl]ethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanoic acid
CID 66855143
(2S)-1-[2-[3-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]oxyacetyl]pyrrolidine-2-carboxylic acid
CID 66855465
ethyl 4-[(2S)-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
CID 66855049
4-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-[4-(3-methoxyphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 66855269
(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 68599118
ethyl 4-[(2S)-4-amino-2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]butanoyl]piperazine-1-carboxylate
CID 66854919
(4S)-4-[[5-[2-[(2S)-2-[(2,2-difluorocyclopropyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 66854956
2-[[5-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 66855109
ethyl 4-[3-acetamido-2-[[5-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 66855470
(4S)-4-[[5-[2-[(2S)-2-[cyclopropyl(methyl)carbamoyl]pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]-5-oxo-5-(4-phenylmethoxycarbonylpiperazin-1-yl)pentanoic acid
CID 66854783

Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate?
The IUPAC name of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate (CID 66855322) is 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate.
What is the SMILES notation for 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate?
The canonical SMILES for 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate is COC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NCC2CC2)n(-c2ccccc2)n1.
What is the InChIKey of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate?
The InChIKey is JDQRZHRGRACROO-UPVQGACJSA-N. The full InChI is InChI=1S/C31H41N5O8/c1-31(2,3)44-27(38)15-14-22(30(41)42-4)33-28(39)23-17-26(36(34-23)21-9-6-5-7-10-21)43-19-25(37)35-16-8-11-24(35)29(40)32-18-20-12-13-20/h5-7,9-10,17,20,22,24H,8,11-16,18-19H2,1-4H3,(H,32,40)(H,33,39)/t22-,24-/m0/s1.
What are the key properties of 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate?
5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate has a molecular weight of 611.70 g/mol, XLogP of 2.16, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 1-O-methyl (2S)-2-[[5-[2-[(2S)-2-(cyclopropylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-1-phenylpyrazole-3-carbonyl]amino]pentanedioate is sourced from PubChem (CID 66855322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).