N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide

C29H46N6O2 — CID 23400721

IUPACN-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
SMILESNCCCNCCCCNCCCNC(=O)C(N)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H46N6O2/c30-17-8-20-32-18-6-7-19-33-21-9-23-35-29(37)27(31)12-4-5-22-34-28(36)26-15-13-25(14-16-26)24-10-2-1-3-11-24/h1-3,10-11,13-16,27,32-33H,4-9,12,17-23,30-31H2,(H,34,36)(H,35,37)
InChIKeyZXAJBAHPOBNRDS-UHFFFAOYSA-N
MW510.73 g/mol
LogP2.40
Rot. Bonds20

About N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide

N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide (PubChem CID 23400721) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 g/mol. Its IUPAC name is N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide.

Molecular Properties

Compound NameN-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
PubChem CID23400721
Molecular FormulaC29H46N6O2
Molecular Weight510.73 g/mol
Exact Mass510.37
IUPAC NameN-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide
SMILESNCCCNCCCCNCCCNC(=O)C(N)CCCCNC(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C29H46N6O2/c30-17-8-20-32-18-6-7-19-33-21-9-23-35-29(37)27(31)12-4-5-22-34-28(36)26-15-13-25(14-16-26)24-10-2-1-3-11-24/h1-3,10-11,13-16,27,32-33H,4-9,12,17-23,30-31H2,(H,34,36)(H,35,37)
InChIKeyZXAJBAHPOBNRDS-UHFFFAOYSA-N
XLogP2.40
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 52.40
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-diamino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]hexanamide
CID 23400695
(2S)-2,6-diamino-N-[4-(4-aminobutylamino)butyl]hexanamide
CID 11022527
2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(butylamino)hexanamide
CID 23400711
(2R)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(octadecylamino)hexanamide
CID 11621214
N-[3-[4-[3-(3-aminopropylamino)propylamino]butylamino]propyl]-4-hydroxybenzamide
CID 101205073
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-6-(2-methylpropylamino)hexanamide
CID 88877305
N-(3-acetamidopropyl)-4-phenylbenzamide
CID 38450168
N-butyl-4-phenylbenzamide
CID 3637649
(2S)-2,6-diamino-N-[6-[[(2S)-2,6-diaminohexanoyl]amino]hexyl]hexanamide
CID 100984594
2,6-diamino-N-[10-(2,6-diaminohexanoylamino)decyl]hexanamide
CID 4011235
(2S)-2-amino-N-[3-[4-(3-aminopropylamino)butylamino]propyl]-3-hydroxypropanamide
CID 10924229
(2S)-2-amino-6-[(4-aminobenzoyl)amino]hexanoic acid
CID 70353770

Frequently Asked Questions

What is the IUPAC name of N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide?
The IUPAC name of N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide (CID 23400721) is N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide.
What is the SMILES notation for N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide?
The canonical SMILES for N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide is NCCCNCCCCNCCCNC(=O)C(N)CCCCNC(=O)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide?
The InChIKey is ZXAJBAHPOBNRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N6O2/c30-17-8-20-32-18-6-7-19-33-21-9-23-35-29(37)27(31)12-4-5-22-34-28(36)26-15-13-25(14-16-26)24-10-2-1-3-11-24/h1-3,10-11,13-16,27,32-33H,4-9,12,17-23,30-31H2,(H,34,36)(H,35,37).
What are the key properties of N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide?
N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide has a molecular weight of 510.73 g/mol, XLogP of 2.40, 20 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-amino-6-[3-[4-(3-aminopropylamino)butylamino]propylamino]-6-oxohexyl]-4-phenylbenzamide is sourced from PubChem (CID 23400721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).