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

C46H55N7O9 — CID 89166272

IUPAC2-[[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
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN(CC(=O)O)Cc2ccccn2)C(=O)N[C@@H](CC=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C46H55N7O9/c1-32-11-4-5-13-37(32)52-46(60)49-35-19-16-33(17-20-35)27-43(56)50-39(45(59)51-38(22-26-54)34-18-21-40-41(28-34)62-31-61-40)14-7-9-24-48-42(55)15-3-2-10-25-53(30-44(57)58)29-36-12-6-8-23-47-36/h4-6,8,11-13,16-21,23,26,28,38-39H,2-3,7,9-10,14-15,22,24-25,27,29-31H2,1H3,(H,48,55)(H,50,56)(H,51,59)(H,57,58)(H2,49,52,60)/t38-,39-/m0/s1
InChIKeyVHZLIIMAICIEJZ-YDAXCOIMSA-N
MW849.99 g/mol
LogP5.67
Rot. Bonds25

About 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

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 (PubChem CID 89166272) has the molecular formula C46H55N7O9 and a molecular weight of 849.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID89166272
Molecular FormulaC46H55N7O9
Molecular Weight849.99 g/mol
Exact Mass849.41
IUPAC Name2-[[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
SMILESCc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN(CC(=O)O)Cc2ccccn2)C(=O)N[C@@H](CC=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C46H55N7O9/c1-32-11-4-5-13-37(32)52-46(60)49-35-19-16-33(17-20-35)27-43(56)50-39(45(59)51-38(22-26-54)34-18-21-40-41(28-34)62-31-61-40)14-7-9-24-48-42(55)15-3-2-10-25-53(30-44(57)58)29-36-12-6-8-23-47-36/h4-6,8,11-13,16-21,23,26,28,38-39H,2-3,7,9-10,14-15,22,24-25,27,29-31H2,1H3,(H,48,55)(H,50,56)(H,51,59)(H,57,58)(H2,49,52,60)/t38-,39-/m0/s1
InChIKeyVHZLIIMAICIEJZ-YDAXCOIMSA-N
XLogP5.67
TPSA217.39 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.99
LogP ≤ 55.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
(3S)-3-(1,3-benzodioxol-5-yl)-3-[[(2S)-1-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylamino]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]propanoic acid
CID 68526424
6-[[8-[5-[carboxymethyl(pyridin-2-ylmethyl)amino]pentylamino]-8-oxooctanoyl]amino]-2-[(4-carboxy-1-oxobutan-2-yl)carbamoylamino]hexanoic acid
CID 88967698
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
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
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
3-(1,3-benzodioxol-5-yl)-3-[[5-methyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methylcarbamoyl]hexanoyl]amino]propanoic acid
CID 22316509
15-[carboxymethyl(pyridin-2-ylmethyl)amino]pentadecanoic acid
CID 90804342
5-[bis(pyridin-2-ylmethyl)amino]pentanoic acid;(2S)-2-[[(1S)-5-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid;(2,5-dioxopyrrolidin-1-yl) 5-[bis(pyridin-2-ylmethyl)amino]pentanoate
CID 160796568
(2S)-2-[[(1S)-5-[[(10R)-14-[bis(pyridin-2-ylmethyl)amino]-10-carboxy-8-oxotetradecanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 160533868
3-(1,3-benzodioxol-5-yl)-3-[[4-methyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]-3-propan-2-yloxyphenoxy]acetyl]amino]pentanoyl]amino]propanoic acid
CID 22946931
ethane;5-[3-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]phenoxy]pentanoic acid
CID 158602731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CCCCNC(=O)CCCCCN(CC(=O)O)Cc2ccccn2)C(=O)N[C@@H](CC=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 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?
The InChIKey is VHZLIIMAICIEJZ-YDAXCOIMSA-N. The full InChI is InChI=1S/C46H55N7O9/c1-32-11-4-5-13-37(32)52-46(60)49-35-19-16-33(17-20-35)27-43(56)50-39(45(59)51-38(22-26-54)34-18-21-40-41(28-34)62-31-61-40)14-7-9-24-48-42(55)15-3-2-10-25-53(30-44(57)58)29-36-12-6-8-23-47-36/h4-6,8,11-13,16-21,23,26,28,38-39H,2-3,7,9-10,14-15,22,24-25,27,29-31H2,1H3,(H,48,55)(H,50,56)(H,51,59)(H,57,58)(H2,49,52,60)/t38-,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 849.99 g/mol, XLogP of 5.67, 25 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89166272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).