(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione

C32H32ClN3O2 — CID 10075550

IUPAC(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc3cc(Cl)ccc3c2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H32ClN3O2/c33-28-16-15-26-18-23(11-14-27(26)20-28)19-29-32(38)36(30(31(37)35-29)8-4-5-17-34)21-22-9-12-25(13-10-22)24-6-2-1-3-7-24/h1-3,6-7,9-16,18,20,29-30H,4-5,8,17,19,21,34H2,(H,35,37)/t29-,30-/m0/s1
InChIKeyPIHVTFUHDANQKB-KYJUHHDHSA-N
MW526.08 g/mol
LogP5.73
Rot. Bonds9

About (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione

(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione (PubChem CID 10075550) has the molecular formula C32H32ClN3O2 and a molecular weight of 526.08 g/mol. Its IUPAC name is (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
PubChem CID10075550
Molecular FormulaC32H32ClN3O2
Molecular Weight526.08 g/mol
Exact Mass525.22
IUPAC Name(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc3cc(Cl)ccc3c2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C32H32ClN3O2/c33-28-16-15-26-18-23(11-14-27(26)20-28)19-29-32(38)36(30(31(37)35-29)8-4-5-17-34)21-22-9-12-25(13-10-22)24-6-2-1-3-7-24/h1-3,6-7,9-16,18,20,29-30H,4-5,8,17,19,21,34H2,(H,35,37)/t29-,30-/m0/s1
InChIKeyPIHVTFUHDANQKB-KYJUHHDHSA-N
XLogP5.73
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
CID 10346508
(3S,6S)-6-(4-aminobutyl)-3-(naphthalen-2-ylmethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazine-2,5-dione
CID 10053508
(3S,6S)-6-(4-aminobutyl)-3-[[4-[3-(hydroxymethyl)phenoxy]phenyl]methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione
CID 10370655
(3S,6S)-6-(4-aminobutyl)-1-[[4-[4-(dimethylamino)phenoxy]phenyl]methyl]-3-(naphthalen-2-ylmethyl)piperazine-2,5-dione
CID 10460238
(3S,6S)-6-(4-aminobutyl)-1-[[4-[(1E)-buta-1,3-dienoxy]phenyl]methyl]-3-[(4-propoxyphenyl)methyl]piperazine-2,5-dione;ethane;prop-1-ene
CID 142899863
2-[(2S,5S,8S,11S,14S,17S,20S,23S,30S)-30-amino-5,11,17,20-tetrakis(4-aminobutyl)-2,14-bis(naphthalen-2-ylmethyl)-3,6,9,12,15,18,21,24,31-nonaoxo-23-[(4-phenylphenyl)methyl]-1,4,7,10,13,16,19,22,25-nonazacyclohentriacont-8-yl]acetamide
CID 155510501
N-[[3-(4-aminobutyl)-1-(naphthalen-2-ylmethyl)-2-oxo-1,4-diazepan-5-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 74951953
3-benzyl-5-(naphthalen-2-ylmethyl)imidazolidine-2,4-dione
CID 16660602
benzyl 4-[[[(2S,5S)-5-(naphthalen-2-ylmethyl)-3,6-dioxo-1-[(4-phenylphenyl)methyl]piperazin-2-yl]methyl-(piperidine-3-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58941101
(3R,6S)-6-benzyl-1-[(4-methoxyphenyl)methyl]-3-(sulfanylmethyl)piperazine-2,5-dione
CID 10809178
trans-(3S,6S)-1-(4-aminobutyl)-3,6,13-tribenzyl-10,16-bis[(4-chlorophenyl)methyl]-1,4,7,10,13,16-hexazacyclooctadecane-2,5,8,11,14,17-hexone
CID 171118547
2-[3-[(2R,5R)-5-[3-(diaminomethylideneamino)propyl]-3,6-dioxo-1,4-bis[(4-phenylphenyl)methyl]piperazin-2-yl]propyl]guanidine;dihydrochloride
CID 166632331

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione (CID 10075550) is (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione is NCCCC[C@H]1C(=O)N[C@@H](Cc2ccc3cc(Cl)ccc3c2)C(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is PIHVTFUHDANQKB-KYJUHHDHSA-N. The full InChI is InChI=1S/C32H32ClN3O2/c33-28-16-15-26-18-23(11-14-27(26)20-28)19-29-32(38)36(30(31(37)35-29)8-4-5-17-34)21-22-9-12-25(13-10-22)24-6-2-1-3-7-24/h1-3,6-7,9-16,18,20,29-30H,4-5,8,17,19,21,34H2,(H,35,37)/t29-,30-/m0/s1.
What are the key properties of (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 526.08 g/mol, XLogP of 5.73, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(4-aminobutyl)-3-[(6-chloronaphthalen-2-yl)methyl]-1-[(4-phenylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 10075550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).