(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one

C31H52N4O3 — CID 71514870

IUPAC(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one
SMILESCCCCC[C@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@H](c3ccccc3)CC2=O)CCCN1C
InChIInChI=1S/C31H52N4O3/c1-4-5-7-16-28(36)23-27-24-30(37)34(21-12-17-32(27)2)19-10-11-20-35-22-13-18-33(3)29(25-31(35)38)26-14-8-6-9-15-26/h6,8-9,14-15,27-29,36H,4-5,7,10-13,16-25H2,1-3H3/t27-,28-,29-/m0/s1
InChIKeyYOIQTGQBNQQIQU-AWCRTANDSA-N
MW528.78 g/mol
LogP4.32
Rot. Bonds12

About (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one

(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one (PubChem CID 71514870) has the molecular formula C31H52N4O3 and a molecular weight of 528.78 g/mol. Its IUPAC name is (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one.

Molecular Properties

Compound Name(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one
PubChem CID71514870
Molecular FormulaC31H52N4O3
Molecular Weight528.78 g/mol
Exact Mass528.40
IUPAC Name(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one
SMILESCCCCC[C@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@H](c3ccccc3)CC2=O)CCCN1C
InChIInChI=1S/C31H52N4O3/c1-4-5-7-16-28(36)23-27-24-30(37)34(21-12-17-32(27)2)19-10-11-20-35-22-13-18-33(3)29(25-31(35)38)26-14-8-6-9-15-26/h6,8-9,14-15,27-29,36H,4-5,7,10-13,16-25H2,1-3H3/t27-,28-,29-/m0/s1
InChIKeyYOIQTGQBNQQIQU-AWCRTANDSA-N
XLogP4.32
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one with MolForge

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Related Compounds

(4R)-1-[4-[(4S)-4-[(2R)-2-hydroxyheptyl]-5-methyl-2-oxo-1,5-diazocan-1-yl]butyl]-5-methyl-4-pentyl-1,5-diazocan-2-one
CID 71514654
(4R)-5-methyl-1-[4-[(4R)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-4-phenyl-1,5-diazocan-2-one
CID 177447150
(4S)-1-(hydroxymethyl)-5-methyl-4-phenyl-1,5-diazocan-2-one
CID 71489142
(2R,6S)-1-pentyl-2,6-diphenylpiperidine
CID 132552857
1-(2-phenylpiperazin-1-yl)heptan-2-ol
CID 70408469
4-benzhydryl-1-butylpiperidin-2-one
CID 21135971
benzoic acid;decan-5-ol
CID 71345643
(2S,3R)-1-dodecyl-5-oxo-2-phenylpyrrolidine-3-carboxylic acid
CID 99119850
2-amino-1-(2-phenylpyrrolidin-1-yl)hexan-1-one
CID 60852760
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
dodecanoic acid;3-(1-methylpyrrolidin-2-yl)pyridine
CID 51042709

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one?
The IUPAC name of (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one (CID 71514870) is (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one.
What is the SMILES notation for (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one?
The canonical SMILES for (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one is CCCCC[C@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@H](c3ccccc3)CC2=O)CCCN1C.
What is the InChIKey of (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one?
The InChIKey is YOIQTGQBNQQIQU-AWCRTANDSA-N. The full InChI is InChI=1S/C31H52N4O3/c1-4-5-7-16-28(36)23-27-24-30(37)34(21-12-17-32(27)2)19-10-11-20-35-22-13-18-33(3)29(25-31(35)38)26-14-8-6-9-15-26/h6,8-9,14-15,27-29,36H,4-5,7,10-13,16-25H2,1-3H3/t27-,28-,29-/m0/s1.
What are the key properties of (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one?
(4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one has a molecular weight of 528.78 g/mol, XLogP of 4.32, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2S)-2-hydroxyheptyl]-5-methyl-1-[4-[(4S)-5-methyl-2-oxo-4-phenyl-1,5-diazocan-1-yl]butyl]-1,5-diazocan-2-one is sourced from PubChem (CID 71514870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).