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

C27H44N6O3 — CID 46912527

IUPACpropan-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
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCCc2cnc(N3C[C@@H](N)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C27H44N6O3/c1-19(2)36-27(35)31-13-10-22(11-14-31)20(3)7-6-8-21-15-29-26(30-16-21)32-17-23(28)24(18-32)33-12-5-4-9-25(33)34/h15-16,19-20,22-24H,4-14,17-18,28H2,1-3H3/t20-,23-,24+/m1/s1
InChIKeyLJQWMTCYTUIVIR-HUVFLSCGSA-N
MW500.69 g/mol
LogP3.22
Rot. Bonds8

About 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

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 (PubChem CID 46912527) has the molecular formula C27H44N6O3 and a molecular weight of 500.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID46912527
Molecular FormulaC27H44N6O3
Molecular Weight500.69 g/mol
Exact Mass500.35
IUPAC Namepropan-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
SMILESCC(C)OC(=O)N1CCC([C@H](C)CCCc2cnc(N3C[C@@H](N)[C@@H](N4CCCCC4=O)C3)nc2)CC1
InChIInChI=1S/C27H44N6O3/c1-19(2)36-27(35)31-13-10-22(11-14-31)20(3)7-6-8-21-15-29-26(30-16-21)32-17-23(28)24(18-32)33-12-5-4-9-25(33)34/h15-16,19-20,22-24H,4-14,17-18,28H2,1-3H3/t20-,23-,24+/m1/s1
InChIKeyLJQWMTCYTUIVIR-HUVFLSCGSA-N
XLogP3.22
TPSA104.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.69
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

US9193689, Ref-1
CID 121596831
tert-butyl 4-[5-[(3S)-3-[4-amino-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pent-4-enyl]pyrimidin-2-yl]piperazine-1-carboxylate
CID 162418651
[5-[3-Oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]pyrimidin-2-yl] carbamate
CID 21102009
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-methylbut-3-ynyl)piperidine-1-carboxylic acid isopropyl ester
CID 66606372
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
2-Amino-3-(2-methoxypyrimidin-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 69218738
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 7-pyrimidin-5-yl-3,9-diazabicyclo[3.3.1]nonane-3-carboxylate
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Cyclooctyl 4-[3-(2-aminopyrimidin-5-yl)propanoyl]piperazine-1-carboxylate
CID 140996528
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CID 155402317

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC(=O)N1CCC([C@H](C)CCCc2cnc(N3C[C@@H](N)[C@@H](N4CCCCC4=O)C3)nc2)CC1.
What is the InChIKey of 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?
The InChIKey is LJQWMTCYTUIVIR-HUVFLSCGSA-N. The full InChI is InChI=1S/C27H44N6O3/c1-19(2)36-27(35)31-13-10-22(11-14-31)20(3)7-6-8-21-15-29-26(30-16-21)32-17-23(28)24(18-32)33-12-5-4-9-25(33)34/h15-16,19-20,22-24H,4-14,17-18,28H2,1-3H3/t20-,23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 500.69 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46912527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).