propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate

C33H53N5O5 — CID 161475901

IUPACpropan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCCc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C33H53N5O5/c1-23(2)42-32(41)36-16-13-26(14-17-36)24(3)10-9-11-25-19-34-31(35-20-25)37-21-27(18-30(40)43-33(4,5)6)28(22-37)38-15-8-7-12-29(38)39/h19-20,23-24,26-28H,7-18,21-22H2,1-6H3/t24-,27+,28+/m1/s1
InChIKeyWDSARYBPQXHPSF-KGPYPHOUSA-N
MW599.82 g/mol
LogP5.24
Rot. Bonds10

About propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate

propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate (PubChem CID 161475901) has the molecular formula C33H53N5O5 and a molecular weight of 599.82 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
PubChem CID161475901
Molecular FormulaC33H53N5O5
Molecular Weight599.82 g/mol
Exact Mass599.40
IUPAC Namepropan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCCc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C33H53N5O5/c1-23(2)42-32(41)36-16-13-26(14-17-36)24(3)10-9-11-25-19-34-31(35-20-25)37-21-27(18-30(40)43-33(4,5)6)28(22-37)38-15-8-7-12-29(38)39/h19-20,23-24,26-28H,7-18,21-22H2,1-6H3/t24-,27+,28+/m1/s1
InChIKeyWDSARYBPQXHPSF-KGPYPHOUSA-N
XLogP5.24
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-((R)-4-{2-[(3S,4S)-3-Amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66601487
4-((R)-4-{2-[(3S,4S)-3-tert-butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbutyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606550
propan-2-yl 4-[(4R)-4-[2-[(3S,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentyl]piperidine-1-carboxylate
CID 67133505
Propan-2-yl 4-[5-[2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
CID 91571677
Tert-butyl 8-[5-[(4-ethoxycarbonylcyclohexyl)methyl]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155390899
propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pent-4-yn-2-yl]piperidine-1-carboxylate
CID 157399767
1-[1-[2-[3-[4-[5-[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl]pyrimidin-2-yl]piperazin-1-yl]-3-oxopropoxy]ethyl]piperidin-4-yl]piperidine-4-carboxylic acid
CID 161177979
tert-butyl 4-[(3S)-3-pyrimidin-5-yl-1,2-oxazolidine-2-carbonyl]piperidine-1-carboxylate
CID 162376580
propan-2-yl 4-[(2R)-5-[2-[(3R,4S)-3-amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate
CID 46912527

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate (CID 161475901) is propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)CCCc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1.
What is the InChIKey of propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
The InChIKey is WDSARYBPQXHPSF-KGPYPHOUSA-N. The full InChI is InChI=1S/C33H53N5O5/c1-23(2)42-32(41)36-16-13-26(14-17-36)24(3)10-9-11-25-19-34-31(35-20-25)37-21-27(18-30(40)43-33(4,5)6)28(22-37)38-15-8-7-12-29(38)39/h19-20,23-24,26-28H,7-18,21-22H2,1-6H3/t24-,27+,28+/m1/s1.
What are the key properties of propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate has a molecular weight of 599.82 g/mol, XLogP of 5.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2R)-5-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]pentan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 161475901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).