3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide

C30H57N7O5 — CID 118585350

IUPAC3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC)OC)N(C)C(=O)C(C)/N=C(\N(C)C)N1CCNCC1
InChIInChI=1S/C30H57N7O5/c1-11-20(2)26(35(8)29(40)22(4)33-30(34(6)7)36-17-14-32-15-18-36)24(41-9)19-25(38)37-16-12-13-23(37)27(42-10)21(3)28(39)31-5/h20-24,26-27,32H,11-19H2,1-10H3,(H,31,39)/b33-30+
InChIKeyZQRJXCYNVHFPJT-KKYHWDRJSA-N
MW595.83 g/mol
LogP0.86
Rot. Bonds13

About 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide

3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide (PubChem CID 118585350) has the molecular formula C30H57N7O5 and a molecular weight of 595.83 g/mol. Its IUPAC name is 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
PubChem CID118585350
Molecular FormulaC30H57N7O5
Molecular Weight595.83 g/mol
Exact Mass595.44
IUPAC Name3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC)OC)N(C)C(=O)C(C)/N=C(\N(C)C)N1CCNCC1
InChIInChI=1S/C30H57N7O5/c1-11-20(2)26(35(8)29(40)22(4)33-30(34(6)7)36-17-14-32-15-18-36)24(41-9)19-25(38)37-16-12-13-23(37)27(42-10)21(3)28(39)31-5/h20-24,26-27,32H,11-19H2,1-10H3,(H,31,39)/b33-30+
InChIKeyZQRJXCYNVHFPJT-KKYHWDRJSA-N
XLogP0.86
TPSA119.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide 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

2-[[(1R)-1-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]acetic acid
CID 118577510
2-[[(1R)-1-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-hydroxyphosphoryl]acetic acid
CID 118577512
(2S)-N-[(4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxobutyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,2,3-trimethylbutanamide
CID 146253583
methyl (2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 118585334
(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 118016269
3-[1-[4-[(2-amino-3-methylbutanoyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 123664069
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(3S)-2-hydroxy-4-oxopentan-3-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 130293079
methyl 2-[[3-methoxy-3-[(2S)-1-[3-methoxy-5-methyl-4-[methyl-[2-[[(2S)-pyrrolidine-2-carbonyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
CID 146647930
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-1-[(2S)-2-[(2R)-3-[(2-hydroxy-5-methyl-4-oxohexan-3-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 166736909
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-hydroxypropanoate
CID 130238501
[1-[[3-[(2S)-1-[4-[[2-[[dimethylamino-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methylidene]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-2-phenylethyl]-(2-methoxy-2-oxoethyl)phosphinic acid
CID 134562730

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide?
The IUPAC name of 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide (CID 118585350) is 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide?
The canonical SMILES for 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC)OC)N(C)C(=O)C(C)/N=C(\N(C)C)N1CCNCC1.
What is the InChIKey of 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide?
The InChIKey is ZQRJXCYNVHFPJT-KKYHWDRJSA-N. The full InChI is InChI=1S/C30H57N7O5/c1-11-20(2)26(35(8)29(40)22(4)33-30(34(6)7)36-17-14-32-15-18-36)24(41-9)19-25(38)37-16-12-13-23(37)27(42-10)21(3)28(39)31-5/h20-24,26-27,32H,11-19H2,1-10H3,(H,31,39)/b33-30+.
What are the key properties of 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide?
3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide has a molecular weight of 595.83 g/mol, XLogP of 0.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[2-[[dimethylamino(piperazin-1-yl)methylidene]amino]propanoyl-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide is sourced from PubChem (CID 118585350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).