N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane

C25H42N6O4S — CID 143833771

IUPACN-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane
SMILESCNCC(=O)NC(C(=O)NCC(=O)N/C(SN)=C(/N)c1ccccc1)C1CCCCC1.COC(C)C
InChIInChI=1S/C21H32N6O3S.C4H10O/c1-24-12-16(28)26-19(15-10-6-3-7-11-15)20(30)25-13-17(29)27-21(31-23)18(22)14-8-4-2-5-9-14;1-4(2)5-3/h2,4-5,8-9,15,19,24H,3,6-7,10-13,22-23H2,1H3,(H,25,30)(H,26,28)(H,27,29);4H,1-3H3/b21-18-;
InChIKeyBDPVLCLWYGSUSJ-WIPIHYDQSA-N
MW522.72 g/mol
LogP1.44
Rot. Bonds11

About N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane

N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane (PubChem CID 143833771) has the molecular formula C25H42N6O4S and a molecular weight of 522.72 g/mol. Its IUPAC name is N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane.

Molecular Properties

Compound NameN-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane
PubChem CID143833771
Molecular FormulaC25H42N6O4S
Molecular Weight522.72 g/mol
Exact Mass522.30
IUPAC NameN-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane
SMILESCNCC(=O)NC(C(=O)NCC(=O)N/C(SN)=C(/N)c1ccccc1)C1CCCCC1.COC(C)C
InChIInChI=1S/C21H32N6O3S.C4H10O/c1-24-12-16(28)26-19(15-10-6-3-7-11-15)20(30)25-13-17(29)27-21(31-23)18(22)14-8-4-2-5-9-14;1-4(2)5-3/h2,4-5,8-9,15,19,24H,3,6-7,10-13,22-23H2,1H3,(H,25,30)(H,26,28)(H,27,29);4H,1-3H3/b21-18-;
InChIKeyBDPVLCLWYGSUSJ-WIPIHYDQSA-N
XLogP1.44
TPSA160.60 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.72
LogP ≤ 51.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane with MolForge

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Related Compounds

(2S)-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide
CID 90253995
2-acetamido-2-cyclopentyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 134026215
2-[[2-[2-[[4-[[1-[[2-[[1-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoylamino]acetyl]amino]-3-phenylpropanoic acid
CID 75227937
2-acetamido-2-cyclopentyl-N-(2-phenylethyl)acetamide
CID 51271986
N-(2-amino-1-cyclohexyl-2-sulfanylideneethyl)-2-(2-chlorophenyl)acetamide
CID 61122791
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]pyrrolidine-2-carboxamide
CID 91430942
(2S)-2-[[2-[[(2S)-2-[[(E)-4-[[(2S)-1-[[(1S)-2-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-4-oxobut-2-enoyl]amino]propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 46889479
N-[2-(cyclohexylamino)-2-oxoethyl]-2,2-diphenylacetamide
CID 1250894
1-[2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxamide
CID 170953913
methyl 4-[2-(2-acetamido-2-cyclopentylacetyl)hydrazinyl]-2-benzyl-4-oxobutanoate
CID 67140444
methyl 2-[[2-(methylamino)acetyl]amino]-2-phenylacetate
CID 23654473
2-[[(1R)-2-[[2-[(4-carbamimidoylphenyl)methylamino]-2-oxoethyl]amino]-1-cyclohexyl-2-oxoethyl]amino]acetic acid
CID 149069071

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane?
The IUPAC name of N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane (CID 143833771) is N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane.
What is the SMILES notation for N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane?
The canonical SMILES for N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane is CNCC(=O)NC(C(=O)NCC(=O)N/C(SN)=C(/N)c1ccccc1)C1CCCCC1.COC(C)C.
What is the InChIKey of N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane?
The InChIKey is BDPVLCLWYGSUSJ-WIPIHYDQSA-N. The full InChI is InChI=1S/C21H32N6O3S.C4H10O/c1-24-12-16(28)26-19(15-10-6-3-7-11-15)20(30)25-13-17(29)27-21(31-23)18(22)14-8-4-2-5-9-14;1-4(2)5-3/h2,4-5,8-9,15,19,24H,3,6-7,10-13,22-23H2,1H3,(H,25,30)(H,26,28)(H,27,29);4H,1-3H3/b21-18-;.
What are the key properties of N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane?
N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane has a molecular weight of 522.72 g/mol, XLogP of 1.44, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(Z)-2-amino-1-aminosulfanyl-2-phenylethenyl]amino]-2-oxoethyl]-2-cyclohexyl-2-[[2-(methylamino)acetyl]amino]acetamide;2-methoxypropane is sourced from PubChem (CID 143833771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).