(3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione

C20H21N3O5S — CID 10525916

IUPAC(3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O5S/c1-28-16-8-4-14(5-9-16)11-22-18(19(24)21-17(12-29)20(22)25)10-13-2-6-15(7-3-13)23(26)27/h2-9,17-18,29H,10-12H2,1H3,(H,21,24)/t17-,18-/m0/s1
InChIKeyVILDLUTXDBUVFM-ROUUACIJSA-N
MW415.47 g/mol
LogP1.97
Rot. Bonds7

About (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione

(3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione (PubChem CID 10525916) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
PubChem CID10525916
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
SMILESCOc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H21N3O5S/c1-28-16-8-4-14(5-9-16)11-22-18(19(24)21-17(12-29)20(22)25)10-13-2-6-15(7-3-13)23(26)27/h2-9,17-18,29H,10-12H2,1H3,(H,21,24)/t17-,18-/m0/s1
InChIKeyVILDLUTXDBUVFM-ROUUACIJSA-N
XLogP1.97
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The IUPAC name of (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione (CID 10525916) is (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione is COc1ccc(CN2C(=O)[C@H](CS)NC(=O)[C@@H]2Cc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
The InChIKey is VILDLUTXDBUVFM-ROUUACIJSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-28-16-8-4-14(5-9-16)11-22-18(19(24)21-17(12-29)20(22)25)10-13-2-6-15(7-3-13)23(26)27/h2-9,17-18,29H,10-12H2,1H3,(H,21,24)/t17-,18-/m0/s1.
What are the key properties of (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione?
(3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione has a molecular weight of 415.47 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-1-[(4-methoxyphenyl)methyl]-6-[(4-nitrophenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione is sourced from PubChem (CID 10525916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).