(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane

C39H76N4O6 — CID 161459639

IUPAC(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane
SMILESC1CCOC1.CCC(=O)CC1CCCCN(C)CCCC[C@H](CC)C1=O.CCC(=O)CN(C)CCCCN(C)CCCCC(NC)C(=O)O
InChIInChI=1S/C18H33NO2.C17H35N3O3.C4H8O/c1-4-15-10-6-8-12-19(3)13-9-7-11-16(18(15)21)14-17(20)5-2;1-5-15(21)14-20(4)13-9-8-12-19(3)11-7-6-10-16(18-2)17(22)23;1-2-4-5-3-1/h15-16H,4-14H2,1-3H3;16,18H,5-14H2,1-4H3,(H,22,23);1-4H2/t15-,16?;;/m0../s1
InChIKeyWBPVDGJRVLOLBV-ZUSWOZOKSA-N
MW697.06 g/mol
LogP6.10
Rot. Bonds19

About (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane

(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane (PubChem CID 161459639) has the molecular formula C39H76N4O6 and a molecular weight of 697.06 g/mol. Its IUPAC name is (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane.

Molecular Properties

Compound Name(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane
PubChem CID161459639
Molecular FormulaC39H76N4O6
Molecular Weight697.06 g/mol
Exact Mass696.58
IUPAC Name(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane
SMILESC1CCOC1.CCC(=O)CC1CCCCN(C)CCCC[C@H](CC)C1=O.CCC(=O)CN(C)CCCCN(C)CCCCC(NC)C(=O)O
InChIInChI=1S/C18H33NO2.C17H35N3O3.C4H8O/c1-4-15-10-6-8-12-19(3)13-9-7-11-16(18(15)21)14-17(20)5-2;1-5-15(21)14-20(4)13-9-8-12-19(3)11-7-6-10-16(18-2)17(22)23;1-2-4-5-3-1/h15-16H,4-14H2,1-3H3;16,18H,5-14H2,1-4H3,(H,22,23);1-4H2/t15-,16?;;/m0../s1
InChIKeyWBPVDGJRVLOLBV-ZUSWOZOKSA-N
XLogP6.10
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane?
The IUPAC name of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane (CID 161459639) is (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane.
What is the SMILES notation for (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane?
The canonical SMILES for (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane is C1CCOC1.CCC(=O)CC1CCCCN(C)CCCC[C@H](CC)C1=O.CCC(=O)CN(C)CCCCN(C)CCCCC(NC)C(=O)O.
What is the InChIKey of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane?
The InChIKey is WBPVDGJRVLOLBV-ZUSWOZOKSA-N. The full InChI is InChI=1S/C18H33NO2.C17H35N3O3.C4H8O/c1-4-15-10-6-8-12-19(3)13-9-7-11-16(18(15)21)14-17(20)5-2;1-5-15(21)14-20(4)13-9-8-12-19(3)11-7-6-10-16(18-2)17(22)23;1-2-4-5-3-1/h15-16H,4-14H2,1-3H3;16,18H,5-14H2,1-4H3,(H,22,23);1-4H2/t15-,16?;;/m0../s1.
What are the key properties of (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane?
(6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane has a molecular weight of 697.06 g/mol, XLogP of 6.10, 19 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-ethyl-1-methyl-8-(2-oxobutyl)-azacyclododecan-7-one;2-(methylamino)-6-[methyl-[4-[methyl(2-oxobutyl)amino]butyl]amino]hexanoic acid;oxolane is sourced from PubChem (CID 161459639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).