(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

C29H36N4O4 — CID 56950167

IUPAC(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1
InChIInChI=1S/C29H36N4O4/c1-4-18(2)25-27(34)31-24(23-15-20-7-5-6-8-21(20)16-23)28(35)33(25)26(22-10-9-19(3)30-17-22)29(36)32-11-13-37-14-12-32/h5-10,17-18,23-26H,4,11-16H2,1-3H3,(H,31,34)/t18-,24+,25+,26+/m0/s1
InChIKeyCBNDBZZUQVJBGD-MZNDLHKKSA-N
MW504.63 g/mol
LogP2.45
Rot. Bonds6

About (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione

(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione (PubChem CID 56950167) has the molecular formula C29H36N4O4 and a molecular weight of 504.63 g/mol. Its IUPAC name is (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
PubChem CID56950167
Molecular FormulaC29H36N4O4
Molecular Weight504.63 g/mol
Exact Mass504.27
IUPAC Name(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione
SMILESCC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1
InChIInChI=1S/C29H36N4O4/c1-4-18(2)25-27(34)31-24(23-15-20-7-5-6-8-21(20)16-23)28(35)33(25)26(22-10-9-19(3)30-17-22)29(36)32-11-13-37-14-12-32/h5-10,17-18,23-26H,4,11-16H2,1-3H3,(H,31,34)/t18-,24+,25+,26+/m0/s1
InChIKeyCBNDBZZUQVJBGD-MZNDLHKKSA-N
XLogP2.45
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?
The IUPAC name of (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione (CID 56950167) is (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione is CC[C@H](C)[C@@H]1C(=O)N[C@H](C2Cc3ccccc3C2)C(=O)N1[C@@H](C(=O)N1CCOCC1)c1ccc(C)nc1.
What is the InChIKey of (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?
The InChIKey is CBNDBZZUQVJBGD-MZNDLHKKSA-N. The full InChI is InChI=1S/C29H36N4O4/c1-4-18(2)25-27(34)31-24(23-15-20-7-5-6-8-21(20)16-23)28(35)33(25)26(22-10-9-19(3)30-17-22)29(36)32-11-13-37-14-12-32/h5-10,17-18,23-26H,4,11-16H2,1-3H3,(H,31,34)/t18-,24+,25+,26+/m0/s1.
What are the key properties of (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione?
(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione has a molecular weight of 504.63 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(6-methyl-3-pyridinyl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-dione is sourced from PubChem (CID 56950167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).