2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane

C46H73N9O6 — CID 143818627

IUPAC2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane
SMILESCC.CCC.CCC(NC(=O)CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NCC(=O)N1CCCC1.CCCCN(CC=O)Cc1ccccn1.CN
InChIInChI=1S/C28H36N6O5.C12H18N2O.C3H8.C2H6.CH5N/c1-3-22(27(38)30-18-26(37)34-14-6-7-15-34)32-25(36)17-29-24(35)16-20-10-12-21(13-11-20)31-28(39)33-23-9-5-4-8-19(23)2;1-2-3-8-14(9-10-15)11-12-6-4-5-7-13-12;1-3-2;2*1-2/h4-5,8-13,22H,3,6-7,14-18H2,1-2H3,(H,29,35)(H,30,38)(H,32,36)(H2,31,33,39);4-7,10H,2-3,8-9,11H2,1H3;3H2,1-2H3;1-2H3;2H2,1H3
InChIKeySGRMUZMHUVTKAH-UHFFFAOYSA-N
MW848.15 g/mol
LogP5.83
Rot. Bonds18

About 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane

2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane (PubChem CID 143818627) has the molecular formula C46H73N9O6 and a molecular weight of 848.15 g/mol. Its IUPAC name is 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane.

Molecular Properties

Compound Name2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane
PubChem CID143818627
Molecular FormulaC46H73N9O6
Molecular Weight848.15 g/mol
Exact Mass847.57
IUPAC Name2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane
SMILESCC.CCC.CCC(NC(=O)CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NCC(=O)N1CCCC1.CCCCN(CC=O)Cc1ccccn1.CN
InChIInChI=1S/C28H36N6O5.C12H18N2O.C3H8.C2H6.CH5N/c1-3-22(27(38)30-18-26(37)34-14-6-7-15-34)32-25(36)17-29-24(35)16-20-10-12-21(13-11-20)31-28(39)33-23-9-5-4-8-19(23)2;1-2-3-8-14(9-10-15)11-12-6-4-5-7-13-12;1-3-2;2*1-2/h4-5,8-13,22H,3,6-7,14-18H2,1-2H3,(H,29,35)(H,30,38)(H,32,36)(H2,31,33,39);4-7,10H,2-3,8-9,11H2,1H3;3H2,1-2H3;1-2H3;2H2,1H3
InChIKeySGRMUZMHUVTKAH-UHFFFAOYSA-N
XLogP5.83
TPSA207.96 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.15
LogP ≤ 55.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane with MolForge

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Related Compounds

methyl 3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoate
CID 143818662
N-[6-[bis(pyridin-2-ylmethyl)amino]hexyl]-N'-[(5S)-6-[[(2S)-1-[[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-oxohexyl]butanediamide
CID 89166412
acetaldehyde;ethane;(3S)-3-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]-propan-2-ylamino]-4-oxo-4-[(2-oxo-2-pyrrolidin-1-ylethyl)amino]butanoic acid;propane
CID 176713402
2-[[6-[[(5S)-6-[[(1S)-1-(1,3-benzodioxol-5-yl)-3-oxopropyl]amino]-5-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-6-oxohexyl]amino]-6-oxohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 89166272
2-formamidoacetic acid;1-(2-methylphenyl)-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea
CID 176980922
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
N-(2-oxo-2-piperidin-1-ylethyl)-2-phenyl-3-pyridin-2-ylpropanamide
CID 110633466
4-[[[(2S)-4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]methyl]benzoic acid
CID 10165378
N-(2-oxo-2-piperazin-1-ylethyl)-2-pyridin-2-ylacetamide
CID 61174926
N-[4-(2-oxo-2-thiomorpholin-4-ylethyl)phenyl]-3-pyridin-2-ylpropanamide
CID 60610178
(2R)-2-amino-4-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]pentanoyl]amino]butanoic acid
CID 71192697
1-(4-butoxy-2-methylphenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
CID 60554085

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane?
The IUPAC name of 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane (CID 143818627) is 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane.
What is the SMILES notation for 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane?
The canonical SMILES for 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane is CC.CCC.CCC(NC(=O)CNC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)NCC(=O)N1CCCC1.CCCCN(CC=O)Cc1ccccn1.CN.
What is the InChIKey of 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane?
The InChIKey is SGRMUZMHUVTKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O5.C12H18N2O.C3H8.C2H6.CH5N/c1-3-22(27(38)30-18-26(37)34-14-6-7-15-34)32-25(36)17-29-24(35)16-20-10-12-21(13-11-20)31-28(39)33-23-9-5-4-8-19(23)2;1-2-3-8-14(9-10-15)11-12-6-4-5-7-13-12;1-3-2;2*1-2/h4-5,8-13,22H,3,6-7,14-18H2,1-2H3,(H,29,35)(H,30,38)(H,32,36)(H2,31,33,39);4-7,10H,2-3,8-9,11H2,1H3;3H2,1-2H3;1-2H3;2H2,1H3.
What are the key properties of 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane?
2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane has a molecular weight of 848.15 g/mol, XLogP of 5.83, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(pyridin-2-ylmethyl)amino]acetaldehyde;ethane;methanamine;2-[[2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]acetyl]amino]-N-(2-oxo-2-pyrrolidin-1-ylethyl)butanamide;propane is sourced from PubChem (CID 143818627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).