(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide

C27H49N7O4 — CID 159970631

IUPAC(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide
SMILESCCCCCCCCCCCCC(=O)C[C@H](CCC(=O)CCCOC)C(=O)N(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C27H49N7O4/c1-3-4-5-6-7-8-9-10-11-12-14-26(36)23-24(16-17-25(35)15-13-22-38-2)27(37)34(20-18-30-32-28)21-19-31-33-29/h24H,3-23H2,1-2H3/t24-/m0/s1
InChIKeyLWMGQNOFINBZNH-DEOSSOPVSA-N
MW535.73 g/mol
LogP7.10
Rot. Bonds27

About (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide

(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide (PubChem CID 159970631) has the molecular formula C27H49N7O4 and a molecular weight of 535.73 g/mol. Its IUPAC name is (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide.

Molecular Properties

Compound Name(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide
PubChem CID159970631
Molecular FormulaC27H49N7O4
Molecular Weight535.73 g/mol
Exact Mass535.38
IUPAC Name(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide
SMILESCCCCCCCCCCCCC(=O)C[C@H](CCC(=O)CCCOC)C(=O)N(CCN=[N+]=[N-])CCN=[N+]=[N-]
InChIInChI=1S/C27H49N7O4/c1-3-4-5-6-7-8-9-10-11-12-14-26(36)23-24(16-17-25(35)15-13-22-38-2)27(37)34(20-18-30-32-28)21-19-31-33-29/h24H,3-23H2,1-2H3/t24-/m0/s1
InChIKeyLWMGQNOFINBZNH-DEOSSOPVSA-N
XLogP7.10
TPSA161.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.73
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide with MolForge

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

Launch Full Analysis

Related Compounds

1-methoxynonan-4-one
CID 65091900
1-methoxytridecan-3-one
CID 62620260
ethyl (2R)-8-oxo-2-(2-oxopentadecyl)icosanoate
CID 160643442
N-decyl-N-(2-methoxyethyl)-2-methylpropanamide
CID 10039592
methyl 4-oxo-2-propyltridecanoate
CID 123983660
ethyl (2R)-8-oxo-2-(2-oxooctyl)heptadecanoate
CID 58421162
2-azidoethyl octadecanoate
CID 141274315
1-(2-azidoethoxy)-7-methyloctan-4-one
CID 163475475
1-methoxy-6-methylnonan-4-one
CID 65092431
15-azidopentadecanoyl hexadecanoate
CID 123227762
3-pentyltridecane-2,5-dione
CID 54152418
7-(methoxymethyl)henicos-1-ene-5,10-dione
CID 139549646

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide?
The IUPAC name of (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide (CID 159970631) is (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide.
What is the SMILES notation for (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide?
The canonical SMILES for (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide is CCCCCCCCCCCCC(=O)C[C@H](CCC(=O)CCCOC)C(=O)N(CCN=[N+]=[N-])CCN=[N+]=[N-].
What is the InChIKey of (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide?
The InChIKey is LWMGQNOFINBZNH-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H49N7O4/c1-3-4-5-6-7-8-9-10-11-12-14-26(36)23-24(16-17-25(35)15-13-22-38-2)27(37)34(20-18-30-32-28)21-19-31-33-29/h24H,3-23H2,1-2H3/t24-/m0/s1.
What are the key properties of (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide?
(2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide has a molecular weight of 535.73 g/mol, XLogP of 7.10, 27 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-bis(2-azidoethyl)-2-(6-methoxy-3-oxohexyl)-4-oxohexadecanamide is sourced from PubChem (CID 159970631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).