(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

C30H58N4O3 — CID 71514654

IUPAC(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
SMILESCCCCC[C@@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@H](CCCCC)CC2=O)CCCN1C
InChIInChI=1S/C30H58N4O3/c1-5-7-9-15-26-24-29(36)33(21-13-17-31(26)3)19-11-12-20-34-22-14-18-32(4)27(25-30(34)37)23-28(35)16-10-8-6-2/h26-28,35H,5-25H2,1-4H3/t26-,27+,28-/m1/s1
InChIKeySNPNIMMYWPDVDA-OZNIXHKMSA-N
MW522.82 g/mol
LogP4.52
Rot. Bonds15

About (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

(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 (PubChem CID 71514654) has the molecular formula C30H58N4O3 and a molecular weight of 522.82 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71514654
Molecular FormulaC30H58N4O3
Molecular Weight522.82 g/mol
Exact Mass522.45
IUPAC Name(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
SMILESCCCCC[C@@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@H](CCCCC)CC2=O)CCCN1C
InChIInChI=1S/C30H58N4O3/c1-5-7-9-15-26-24-29(36)33(21-13-17-31(26)3)19-11-12-20-34-22-14-18-32(4)27(25-30(34)37)23-28(35)16-10-8-6-2/h26-28,35H,5-25H2,1-4H3/t26-,27+,28-/m1/s1
InChIKeySNPNIMMYWPDVDA-OZNIXHKMSA-N
XLogP4.52
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.82
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(4R)-1-[4-[(4R)-4-heptyl-2-oxo-1,5-diazocan-1-yl]butyl]-4-pentyl-1,5-diazocan-2-one
CID 11454420
1-methyl-4-nonylazetidin-2-one
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CID 158904818
(8R)-1,9,13-trimethyl-8-tridecyl-1,5,9,13-tetrazacycloheptadecan-6-one
CID 101095919
4-methyl-1-octylpiperidin-2-one
CID 139271548
(3R)-1-hexyl-5-oxopyrrolidine-3-carboxylic acid
CID 7144531
1-decyl-5-oxopyrrolidine-3-carboxylic acid
CID 3023563
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4-chloro-1-hexylpyrrolidin-2-one
CID 168687403
4-(hydroxymethyl)-1-undecylpyrrolidin-2-one
CID 175080693

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCC[C@@H](O)C[C@H]1CC(=O)N(CCCCN2CCCN(C)[C@H](CCCCC)CC2=O)CCCN1C.
What is the InChIKey of (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?
The InChIKey is SNPNIMMYWPDVDA-OZNIXHKMSA-N. The full InChI is InChI=1S/C30H58N4O3/c1-5-7-9-15-26-24-29(36)33(21-13-17-31(26)3)19-11-12-20-34-22-14-18-32(4)27(25-30(34)37)23-28(35)16-10-8-6-2/h26-28,35H,5-25H2,1-4H3/t26-,27+,28-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 522.82 g/mol, XLogP of 4.52, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71514654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).