N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide

C24H43N5O3 — CID 139565565

IUPACN-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCCC1C(=O)NC(C(=O)NCCCN/C=C(\N)CCCCC=O)C1CCCCC1
InChIInChI=1S/C24H43N5O3/c1-29-16-8-13-21(29)23(31)28-22(19-10-4-2-5-11-19)24(32)27-15-9-14-26-18-20(25)12-6-3-7-17-30/h17-19,21-22,26H,2-16,25H2,1H3,(H,27,32)(H,28,31)/b20-18-
InChIKeyWWBIIVSWPGCEPK-ZZEZOPTASA-N
MW449.64 g/mol
LogP1.80
Rot. Bonds14

About N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide

N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide (PubChem CID 139565565) has the molecular formula C24H43N5O3 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
PubChem CID139565565
Molecular FormulaC24H43N5O3
Molecular Weight449.64 g/mol
Exact Mass449.34
IUPAC NameN-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide
SMILESCN1CCCC1C(=O)NC(C(=O)NCCCN/C=C(\N)CCCCC=O)C1CCCCC1
InChIInChI=1S/C24H43N5O3/c1-29-16-8-13-21(29)23(31)28-22(19-10-4-2-5-11-19)24(32)27-15-9-14-26-18-20(25)12-6-3-7-17-30/h17-19,21-22,26H,2-16,25H2,1H3,(H,27,32)(H,28,31)/b20-18-
InChIKeyWWBIIVSWPGCEPK-ZZEZOPTASA-N
XLogP1.80
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.64
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide (CID 139565565) is N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide is CN1CCCC1C(=O)NC(C(=O)NCCCN/C=C(\N)CCCCC=O)C1CCCCC1.
What is the InChIKey of N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
The InChIKey is WWBIIVSWPGCEPK-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H43N5O3/c1-29-16-8-13-21(29)23(31)28-22(19-10-4-2-5-11-19)24(32)27-15-9-14-26-18-20(25)12-6-3-7-17-30/h17-19,21-22,26H,2-16,25H2,1H3,(H,27,32)(H,28,31)/b20-18-.
What are the key properties of N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide?
N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide has a molecular weight of 449.64 g/mol, XLogP of 1.80, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[[(Z)-2-amino-7-oxohept-1-enyl]amino]propylamino]-1-cyclohexyl-2-oxoethyl]-1-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139565565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).