N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide

C39H77N3O2 — CID 91005652

IUPACN-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)N(CCCC(CCCCCCCCCCCCCCCCC)N(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C39H77N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-31-36(41(5)6)32-30-34-42(39(44)38(40)35(3)4)37(43)33-29-27-25-16-14-12-10-8-2/h8,35-36,38H,2,7,9-34,40H2,1,3-6H3/t36?,38-/m0/s1
InChIKeyIIFWEIAHSCSABP-XDCSAADPSA-N
MW620.06 g/mol
LogP10.60
Rot. Bonds32

About N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide

N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide (PubChem CID 91005652) has the molecular formula C39H77N3O2 and a molecular weight of 620.06 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide
PubChem CID91005652
Molecular FormulaC39H77N3O2
Molecular Weight620.06 g/mol
Exact Mass619.60
IUPAC NameN-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide
SMILESC=CCCCCCCCCC(=O)N(CCCC(CCCCCCCCCCCCCCCCC)N(C)C)C(=O)[C@@H](N)C(C)C
InChIInChI=1S/C39H77N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-31-36(41(5)6)32-30-34-42(39(44)38(40)35(3)4)37(43)33-29-27-25-16-14-12-10-8-2/h8,35-36,38H,2,7,9-34,40H2,1,3-6H3/t36?,38-/m0/s1
InChIKeyIIFWEIAHSCSABP-XDCSAADPSA-N
XLogP10.60
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.06
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide?
The IUPAC name of N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide (CID 91005652) is N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide.
What is the SMILES notation for N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide?
The canonical SMILES for N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide is C=CCCCCCCCCC(=O)N(CCCC(CCCCCCCCCCCCCCCCC)N(C)C)C(=O)[C@@H](N)C(C)C.
What is the InChIKey of N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide?
The InChIKey is IIFWEIAHSCSABP-XDCSAADPSA-N. The full InChI is InChI=1S/C39H77N3O2/c1-7-9-11-13-15-17-18-19-20-21-22-23-24-26-28-31-36(41(5)6)32-30-34-42(39(44)38(40)35(3)4)37(43)33-29-27-25-16-14-12-10-8-2/h8,35-36,38H,2,7,9-34,40H2,1,3-6H3/t36?,38-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide?
N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide has a molecular weight of 620.06 g/mol, XLogP of 10.60, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-methylbutanoyl]-N-[4-(dimethylamino)henicosyl]undec-10-enamide is sourced from PubChem (CID 91005652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).