2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide

C25H47N5O3 — CID 175632864

IUPAC2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide
SMILESC/C(=C\C=C(/CCCCN(C)C)CN(C)C(C(=O)NCC(C)C)C(C)C)NC(=O)CNC=O
InChIInChI=1S/C25H47N5O3/c1-19(2)15-27-25(33)24(20(3)4)30(8)17-22(11-9-10-14-29(6)7)13-12-21(5)28-23(32)16-26-18-31/h12-13,18-20,24H,9-11,14-17H2,1-8H3,(H,26,31)(H,27,33)(H,28,32)/b21-12+,22-13+
InChIKeyDLPWDZBUIDVROK-ADYPVIEZSA-N
MW465.68 g/mol
LogP2.14
Rot. Bonds17

About 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide

2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide (PubChem CID 175632864) has the molecular formula C25H47N5O3 and a molecular weight of 465.68 g/mol. Its IUPAC name is 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide
PubChem CID175632864
Molecular FormulaC25H47N5O3
Molecular Weight465.68 g/mol
Exact Mass465.37
IUPAC Name2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide
SMILESC/C(=C\C=C(/CCCCN(C)C)CN(C)C(C(=O)NCC(C)C)C(C)C)NC(=O)CNC=O
InChIInChI=1S/C25H47N5O3/c1-19(2)15-27-25(33)24(20(3)4)30(8)17-22(11-9-10-14-29(6)7)13-12-21(5)28-23(32)16-26-18-31/h12-13,18-20,24H,9-11,14-17H2,1-8H3,(H,26,31)(H,27,33)(H,28,32)/b21-12+,22-13+
InChIKeyDLPWDZBUIDVROK-ADYPVIEZSA-N
XLogP2.14
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide?
The IUPAC name of 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide (CID 175632864) is 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide.
What is the SMILES notation for 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide?
The canonical SMILES for 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide is C/C(=C\C=C(/CCCCN(C)C)CN(C)C(C(=O)NCC(C)C)C(C)C)NC(=O)CNC=O.
What is the InChIKey of 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide?
The InChIKey is DLPWDZBUIDVROK-ADYPVIEZSA-N. The full InChI is InChI=1S/C25H47N5O3/c1-19(2)15-27-25(33)24(20(3)4)30(8)17-22(11-9-10-14-29(6)7)13-12-21(5)28-23(32)16-26-18-31/h12-13,18-20,24H,9-11,14-17H2,1-8H3,(H,26,31)(H,27,33)(H,28,32)/b21-12+,22-13+.
What are the key properties of 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide?
2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide has a molecular weight of 465.68 g/mol, XLogP of 2.14, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2E,4E)-2-[4-(dimethylamino)butyl]-5-[(2-formamidoacetyl)amino]hexa-2,4-dienyl]-methylamino]-3-methyl-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 175632864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).