N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol

C29H40N6O3S — CID 169172153

IUPACN-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol
SMILESCC.Cc1ccc(S)cc1.NC/C(N)=C/N(N)Cc1ccc(NC(=O)C(Cc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C20H26N6O3.C7H8S.C2H6/c21-11-16(22)13-26(23)12-15-6-8-17(9-7-15)24-19(27)18(20(28)25-29)10-14-4-2-1-3-5-14;1-6-2-4-7(8)5-3-6;1-2/h1-9,13,18,29H,10-12,21-23H2,(H,24,27)(H,25,28);2-5,8H,1H3;1-2H3/b16-13-;;
InChIKeyBAXRAQSJAGEDJU-CUKDSWIPSA-N
MW552.75 g/mol
LogP3.73
Rot. Bonds9

About N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol

N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol (PubChem CID 169172153) has the molecular formula C29H40N6O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol.

Molecular Properties

Compound NameN-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol
PubChem CID169172153
Molecular FormulaC29H40N6O3S
Molecular Weight552.75 g/mol
Exact Mass552.29
IUPAC NameN-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol
SMILESCC.Cc1ccc(S)cc1.NC/C(N)=C/N(N)Cc1ccc(NC(=O)C(Cc2ccccc2)C(=O)NO)cc1
InChIInChI=1S/C20H26N6O3.C7H8S.C2H6/c21-11-16(22)13-26(23)12-15-6-8-17(9-7-15)24-19(27)18(20(28)25-29)10-14-4-2-1-3-5-14;1-6-2-4-7(8)5-3-6;1-2/h1-9,13,18,29H,10-12,21-23H2,(H,24,27)(H,25,28);2-5,8H,1H3;1-2H3/b16-13-;;
InChIKeyBAXRAQSJAGEDJU-CUKDSWIPSA-N
XLogP3.73
TPSA159.73 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 53.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[[amino-[(Z)-2-amino-3-(4-methylanilino)prop-1-enyl]amino]methyl]phenyl]carbamoyl]-4-methylpentanoate
CID 169172188
2-bromo-N-(4-methylphenyl)-3-phenylpropanamide
CID 43845154
2-(dibenzylamino)-N-(4-methylphenyl)acetamide
CID 18870817
ethyl 3-(4-acetylanilino)-2-benzyl-3-oxopropanoate
CID 2899809
(2S)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940527
(2R)-2-benzyl-4-hydrazinyl-N-(4-methylphenyl)-4-oxobutanamide
CID 6940528
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N',3-dihydroxy-2-[(4-methylphenyl)methyl]butanediamide
CID 123949809
N-(4-carbamimidoylphenyl)-N'-[2-(4-methylphenyl)-1-phenylethyl]-2-(2-phenylethyl)propanediamide
CID 59110600
(3S)-4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 761482
4-anilino-3-[(4-methylphenyl)methyl]-4-oxobutanoic acid
CID 2853882
N-[4-[2-amino-3-(hydroxyamino)-3-oxopropyl]phenyl]-4-methylbenzamide
CID 23148417
1-[4-[[bis[[4-[(4-methylphenyl)carbamoylamino]phenyl]methyl]amino]methyl]phenyl]-3-(4-methylphenyl)urea
CID 72544901

Frequently Asked Questions

What is the IUPAC name of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol?
The IUPAC name of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol (CID 169172153) is N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol.
What is the SMILES notation for N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol?
The canonical SMILES for N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol is CC.Cc1ccc(S)cc1.NC/C(N)=C/N(N)Cc1ccc(NC(=O)C(Cc2ccccc2)C(=O)NO)cc1.
What is the InChIKey of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol?
The InChIKey is BAXRAQSJAGEDJU-CUKDSWIPSA-N. The full InChI is InChI=1S/C20H26N6O3.C7H8S.C2H6/c21-11-16(22)13-26(23)12-15-6-8-17(9-7-15)24-19(27)18(20(28)25-29)10-14-4-2-1-3-5-14;1-6-2-4-7(8)5-3-6;1-2/h1-9,13,18,29H,10-12,21-23H2,(H,24,27)(H,25,28);2-5,8H,1H3;1-2H3/b16-13-;;.
What are the key properties of N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol?
N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol has a molecular weight of 552.75 g/mol, XLogP of 3.73, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[amino-[(Z)-2,3-diaminoprop-1-enyl]amino]methyl]phenyl]-2-benzyl-N'-hydroxypropanediamide;ethane;4-methylbenzenethiol is sourced from PubChem (CID 169172153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).