N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide

C26H43N5O3 — CID 91547578

IUPACN-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)NCCCCC(NC(=O)CCCC(NC)C(C)=O)/C(C)=N/C)cc1
InChIInChI=1S/C26H43N5O3/c1-6-17-29-22-15-13-21(14-16-22)26(34)30-18-8-7-10-23(19(2)27-4)31-25(33)12-9-11-24(28-5)20(3)32/h13-16,23-24,28-29H,6-12,17-18H2,1-5H3,(H,30,34)(H,31,33)/b27-19+
InChIKeyPHHDSNMPJPYSIO-ZXVVBBHZSA-N
MW473.66 g/mol
LogP3.33
Rot. Bonds17

About N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide

N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide (PubChem CID 91547578) has the molecular formula C26H43N5O3 and a molecular weight of 473.66 g/mol. Its IUPAC name is N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide.

Molecular Properties

Compound NameN-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide
PubChem CID91547578
Molecular FormulaC26H43N5O3
Molecular Weight473.66 g/mol
Exact Mass473.34
IUPAC NameN-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide
SMILESCCCNc1ccc(C(=O)NCCCCC(NC(=O)CCCC(NC)C(C)=O)/C(C)=N/C)cc1
InChIInChI=1S/C26H43N5O3/c1-6-17-29-22-15-13-21(14-16-22)26(34)30-18-8-7-10-23(19(2)27-4)31-25(33)12-9-11-24(28-5)20(3)32/h13-16,23-24,28-29H,6-12,17-18H2,1-5H3,(H,30,34)(H,31,33)/b27-19+
InChIKeyPHHDSNMPJPYSIO-ZXVVBBHZSA-N
XLogP3.33
TPSA111.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-(5-methylhexyl)-4-(propylamino)benzamide
CID 115327309
N-pentyl-4-(propylamino)benzamide
CID 62185567
N-butyl-4-(propylamino)benzamide;2-(methylamino)-5-[[2-(methylamino)-2-oxoethyl]amino]-5-oxopentanoic acid
CID 143937289
N-[(5S)-6-amino-5-[[2-[2-[2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 70919918
N-(5-amino-5-oxopentyl)-4-(propylamino)benzamide
CID 106241045
(2R,5R)-5-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]carbamoyl]-2-(methylamino)-3-oxohexane-1,6-disulfonic acid
CID 157359366
N-[(5S)-6-amino-5-[[2-[2-[5-(2-butoxyethoxy)-4-oxopentoxy]ethoxy]acetyl]amino]-6-oxohexyl]-4-(propylamino)benzamide
CID 159512413
5-[[5-[[1-amino-6-[[4-(3-methylpentylamino)benzoyl]amino]-1-oxohexan-2-yl]amino]-1-carboxy-5-oxopentyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
CID 91567757
19-[2-[5-[2-[2-[[(2S)-1-amino-1-oxo-6-[[4-(propylamino)benzoyl]amino]hexan-2-yl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]-16-oxononadecanoic acid
CID 58427356
N-[(5R)-5-(methylamino)-6-oxoheptyl]propanamide
CID 170089451
(2S)-5-[2-[2-[2-[[(1S)-1-carboxy-4-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[[4-(propylamino)benzoyl]amino]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(methylamino)-5-oxopentanoic acid
CID 143937280
[4-[[6-amino-5-(methylamino)-6-oxohexyl]carbamoyl]phenyl]azanium
CID 147379638

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide?
The IUPAC name of N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide (CID 91547578) is N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide.
What is the SMILES notation for N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide?
The canonical SMILES for N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide is CCCNc1ccc(C(=O)NCCCCC(NC(=O)CCCC(NC)C(C)=O)/C(C)=N/C)cc1.
What is the InChIKey of N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide?
The InChIKey is PHHDSNMPJPYSIO-ZXVVBBHZSA-N. The full InChI is InChI=1S/C26H43N5O3/c1-6-17-29-22-15-13-21(14-16-22)26(34)30-18-8-7-10-23(19(2)27-4)31-25(33)12-9-11-24(28-5)20(3)32/h13-16,23-24,28-29H,6-12,17-18H2,1-5H3,(H,30,34)(H,31,33)/b27-19+.
What are the key properties of N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide?
N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide has a molecular weight of 473.66 g/mol, XLogP of 3.33, 17 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[5-(methylamino)-6-oxoheptanoyl]amino]-6-methyliminoheptyl]-4-(propylamino)benzamide is sourced from PubChem (CID 91547578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).