5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide

C29H38N4O4 — CID 11598634

IUPAC5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
SMILESC=CCN(CC=C)C(=O)c1cc(OCC(=O)NCCCCCN)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C29H38N4O4/c1-4-16-33(17-5-2)29(36)25-18-24(28(35)32-22(3)23-12-8-6-9-13-23)19-26(20-25)37-21-27(34)31-15-11-7-10-14-30/h4-6,8-9,12-13,18-20,22H,1-2,7,10-11,14-17,21,30H2,3H3,(H,31,34)(H,32,35)/t22-/m1/s1
InChIKeyKCEHMJAHDXQQHY-JOCHJYFZSA-N
MW506.65 g/mol
LogP3.62
Rot. Bonds16

About 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide

5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide (PubChem CID 11598634) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
PubChem CID11598634
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Name5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide
SMILESC=CCN(CC=C)C(=O)c1cc(OCC(=O)NCCCCCN)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIInChI=1S/C29H38N4O4/c1-4-16-33(17-5-2)29(36)25-18-24(28(35)32-22(3)23-12-8-6-9-13-23)19-26(20-25)37-21-27(34)31-15-11-7-10-14-30/h4-6,8-9,12-13,18-20,22H,1-2,7,10-11,14-17,21,30H2,3H3,(H,31,34)(H,32,35)/t22-/m1/s1
InChIKeyKCEHMJAHDXQQHY-JOCHJYFZSA-N
XLogP3.62
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.65
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Tiropramide
CID 42262
Ebalzotan
CID 9797080
3-[({(1s,2r)-1-Benzyl-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}amino)(Hydroxy)methyl]-N,N-Dipropylbenzamide
CID 449107
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Methoxybenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 9916309
N~3~-{(1S,2R)-1-(3,5-Difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide
CID 16129583
N-(4-amino-8-(butylamino)-5-hydroxy-2-isopropyl-7-methyl-8-oxooctyl)-3-(3-methoxypropoxy)benzamide
CID 19039521
3-methoxy-N-(4-phenylbutan-2-yl)benzamide
CID 2914414
3-methoxy-N-[2-(morpholin-4-yl)ethyl]benzamide
CID 3118713
Tiropramide Hydrochloride
CID 134448
N1,N3-bis(3-methoxybenzyl)isophthalamide
CID 10111838
(2R,4S)-N-butyl-4-[(4S,6R)-16-ethoxy-12-ethyl-6-methyl-2,13-dioxo-3,12-diazabicyclo[12.3.1]octadeca-1(18),14,16-trien-4-yl]-4-hydroxy-2-methylbutanamide
CID 68541056
1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520763

Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
The IUPAC name of 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide (CID 11598634) is 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide.
What is the SMILES notation for 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
The canonical SMILES for 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide is C=CCN(CC=C)C(=O)c1cc(OCC(=O)NCCCCCN)cc(C(=O)N[C@H](C)c2ccccc2)c1.
What is the InChIKey of 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
The InChIKey is KCEHMJAHDXQQHY-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-4-16-33(17-5-2)29(36)25-18-24(28(35)32-22(3)23-12-8-6-9-13-23)19-26(20-25)37-21-27(34)31-15-11-7-10-14-30/h4-6,8-9,12-13,18-20,22H,1-2,7,10-11,14-17,21,30H2,3H3,(H,31,34)(H,32,35)/t22-/m1/s1.
What are the key properties of 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide?
5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide has a molecular weight of 506.65 g/mol, XLogP of 3.62, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-aminopentylamino)-2-oxoethoxy]-1-N-[(1R)-1-phenylethyl]-3-N,3-N-bis(prop-2-enyl)benzene-1,3-dicarboxamide is sourced from PubChem (CID 11598634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).