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

C33H49N5O5 — CID 157399767

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]pent-4-yn-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CC#Cc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C33H49N5O5/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,7-8,10,12-18,21-22H2,1-6H3/t24-,27+,28+/m1/s1
InChIKeyBMZWQUZLGORSAI-KGPYPHOUSA-N
MW595.79 g/mol
LogP4.66
Rot. Bonds7

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]pent-4-yn-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]pent-4-yn-2-yl]piperidine-1-carboxylate (PubChem CID 157399767) has the molecular formula C33H49N5O5 and a molecular weight of 595.79 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]pent-4-yn-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]pent-4-yn-2-yl]piperidine-1-carboxylate
PubChem CID157399767
Molecular FormulaC33H49N5O5
Molecular Weight595.79 g/mol
Exact Mass595.37
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]pent-4-yn-2-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC([C@H](C)CC#Cc2cnc(N3C[C@H](CC(=O)OC(C)(C)C)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C33H49N5O5/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,7-8,10,12-18,21-22H2,1-6H3/t24-,27+,28+/m1/s1
InChIKeyBMZWQUZLGORSAI-KGPYPHOUSA-N
XLogP4.66
TPSA105.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.79
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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]pent-4-yn-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-((R)-4-{2-[(3S,4S)-3-tert-Butoxycarbonylamino-4-(2-oxopiperidin-1-yl)pyrrolidin-1-yl]pyrimidin-5-yl}-1-methylbut-3-ynyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606372
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
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

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]pent-4-yn-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]pent-4-yn-2-yl]piperidine-1-carboxylate (CID 157399767) 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]pent-4-yn-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]pent-4-yn-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]pent-4-yn-2-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC([C@H](C)CC#Cc2cnc(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]pent-4-yn-2-yl]piperidine-1-carboxylate?
The InChIKey is BMZWQUZLGORSAI-KGPYPHOUSA-N. The full InChI is InChI=1S/C33H49N5O5/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,7-8,10,12-18,21-22H2,1-6H3/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]pent-4-yn-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]pent-4-yn-2-yl]piperidine-1-carboxylate has a molecular weight of 595.79 g/mol, XLogP of 4.66, 7 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]pent-4-yn-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 157399767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).