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

C32H51N5O6 — CID 159265313

IUPACpropan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C32H51N5O6/c1-22(2)42-31(40)35-14-10-24(11-15-35)23(3)12-16-41-26-18-33-30(34-19-26)36-20-25(17-29(39)43-32(4,5)6)27(21-36)37-13-8-7-9-28(37)38/h18-19,22-25,27H,7-17,20-21H2,1-6H3/t23-,25+,27+/m1/s1
InChIKeyKXAFYXLEMGPKCI-NIYJGHKDSA-N
MW601.79 g/mol
LogP4.69
Rot. Bonds10

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

propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate (PubChem CID 159265313) has the molecular formula C32H51N5O6 and a molecular weight of 601.79 g/mol. Its IUPAC name is propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
PubChem CID159265313
Molecular FormulaC32H51N5O6
Molecular Weight601.79 g/mol
Exact Mass601.38
IUPAC Namepropan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C32H51N5O6/c1-22(2)42-31(40)35-14-10-24(11-15-35)23(3)12-16-41-26-18-33-30(34-19-26)36-20-25(17-29(39)43-32(4,5)6)27(21-36)37-13-8-7-9-28(37)38/h18-19,22-25,27H,7-17,20-21H2,1-6H3/t23-,25+,27+/m1/s1
InChIKeyKXAFYXLEMGPKCI-NIYJGHKDSA-N
XLogP4.69
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.79
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

4-[4-[2-[3-amino-4-(5,5-difluoro-2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 91128924
tert-butyl 2-[(3S,4R)-4-(5,5-difluoro-2-oxopiperidin-1-yl)-1-[5-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]pyrrolidin-3-yl]acetate
CID 161209241
propan-2-yl 4-[(2R)-4-[2-[(3S,4S)-3-amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 46913197
4-((R)-3-{2-[(3S,4S)-3-tert-Butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yloxy}-1-methylpropyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606382
[(3S,4S)-1-(5-{(R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy}pyrimidin-2-yl)-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamic acid tert-butyl ester
CID 66606509
tert-butyl N-[(3S,4R)-1-[5-[(3R)-3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
CID 66606510
tert-butyl N-[(3S,4S)-1-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
CID 66606511
propan-2-yl 4-[2-[2-[(3S,4S)-3-amino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidine-1-carboxylate
CID 66693548
propan-2-yl 4-[(2R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate
CID 70852811
4-[4-[2-[3-amino-4-[(4-methyl-2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 90740075
tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-yl)pyrrolidin-3-yl]carbamate
CID 90803743
4-[4-[2-[3-amino-4-(5-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]-N-(1-amino-2-methylpropylidene)piperidine-1-carboxamide
CID 90993369

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate (CID 159265313) is propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)CCOc2cnc(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)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
The InChIKey is KXAFYXLEMGPKCI-NIYJGHKDSA-N. The full InChI is InChI=1S/C32H51N5O6/c1-22(2)42-31(40)35-14-10-24(11-15-35)23(3)12-16-41-26-18-33-30(34-19-26)36-20-25(17-29(39)43-32(4,5)6)27(21-36)37-13-8-7-9-28(37)38/h18-19,22-25,27H,7-17,20-21H2,1-6H3/t23-,25+,27+/m1/s1.
What are the key properties of propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate?
propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate has a molecular weight of 601.79 g/mol, XLogP of 4.69, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(2R)-4-[2-[(3S,4R)-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 159265313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).