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

C58H79N11O8 — CID 89166412

IUPACN-[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
SMILESCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCCCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)C(C)C
InChIInChI=1S/C58H79N11O8/c1-5-48(55(74)67-54(41(2)3)57(76)69-36-18-22-47(69)40-70)65-56(75)50(64-53(73)37-43-25-27-44(28-26-43)63-58(77)66-49-23-9-8-19-42(49)4)24-12-16-34-62-52(72)30-29-51(71)61-33-13-6-7-17-35-68(38-45-20-10-14-31-59-45)39-46-21-11-15-32-60-46/h8-11,14-15,19-21,23,25-28,31-32,40-41,47-48,50,54H,5-7,12-13,16-18,22,24,29-30,33-39H2,1-4H3,(H,61,71)(H,62,72)(H,64,73)(H,65,75)(H,67,74)(H2,63,66,77)/t47-,48-,50-,54-/m0/s1
InChIKeyRNNISOYONDOXFJ-IWASXLOBSA-N
MW1058.34 g/mol
LogP6.13
Rot. Bonds32

About 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

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 (PubChem CID 89166412) has the molecular formula C58H79N11O8 and a molecular weight of 1058.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID89166412
Molecular FormulaC58H79N11O8
Molecular Weight1058.34 g/mol
Exact Mass1057.61
IUPAC NameN-[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
SMILESCC[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCCCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)C(C)C
InChIInChI=1S/C58H79N11O8/c1-5-48(55(74)67-54(41(2)3)57(76)69-36-18-22-47(69)40-70)65-56(75)50(64-53(73)37-43-25-27-44(28-26-43)63-58(77)66-49-23-9-8-19-42(49)4)24-12-16-34-62-52(72)30-29-51(71)61-33-13-6-7-17-35-68(38-45-20-10-14-31-59-45)39-46-21-11-15-32-60-46/h8-11,14-15,19-21,23,25-28,31-32,40-41,47-48,50,54H,5-7,12-13,16-18,22,24,29-30,33-39H2,1-4H3,(H,61,71)(H,62,72)(H,64,73)(H,65,75)(H,67,74)(H2,63,66,77)/t47-,48-,50-,54-/m0/s1
InChIKeyRNNISOYONDOXFJ-IWASXLOBSA-N
XLogP6.13
TPSA253.03 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds32
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001058.34
LogP ≤ 56.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[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
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]-3-(pentanoylamino)propanoyl]amino]-4-oxobutanoic acid
CID 23647489
(2S)-1-[(2S)-6-[5-[bis(pyridin-2-ylmethyl)amino]pentanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
CID 25069198
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-3-cyclopropyl-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 23647484
6-[[8-[6-[bis(pyridin-2-ylmethyl)amino]hexylamino]-8-oxooctanoyl]amino]-2-(pentan-2-ylcarbamoylamino)hexanoic acid
CID 151908690
(2S)-1-[(2S)-6-[4-[bis(pyridin-2-ylmethyl)amino]butanoylamino]-2-[[(1S)-1-carboxylato-3-phenylpropyl]amino]hexanoyl]pyrrolidine-2-carboxylate;hydrogen carbonate;rhenium-186
CID 25069200
(5S)-6-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-[[(2S)-6-(carbamoylamino)-2-[[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]amino]hexanoyl]amino]-6-oxohexanoic acid
CID 166896540
2-[[1-carboxy-5-[[8-[6-[carboxymethyl(pyridin-2-ylmethyl)amino]hexan-2-ylamino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 130177301
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[2-[2-[(2-methylphenyl)carbamoylamino]phenoxy]acetyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647492
2-[[1-[2-[4-[(2-methylphenyl)carbamoylamino]phenyl]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 20794072
(3S)-4-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]amino]-3-[[(2S)-2-[[4-[(2-methylphenyl)carbamoylamino]benzoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
CID 23647495

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](NC(=O)[C@H](CCCCNC(=O)CCC(=O)NCCCCCCN(Cc1ccccn1)Cc1ccccn1)NC(=O)Cc1ccc(NC(=O)Nc2ccccc2C)cc1)C(=O)N[C@H](C(=O)N1CCC[C@H]1C=O)C(C)C.
What is the InChIKey of 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?
The InChIKey is RNNISOYONDOXFJ-IWASXLOBSA-N. The full InChI is InChI=1S/C58H79N11O8/c1-5-48(55(74)67-54(41(2)3)57(76)69-36-18-22-47(69)40-70)65-56(75)50(64-53(73)37-43-25-27-44(28-26-43)63-58(77)66-49-23-9-8-19-42(49)4)24-12-16-34-62-52(72)30-29-51(71)61-33-13-6-7-17-35-68(38-45-20-10-14-31-59-45)39-46-21-11-15-32-60-46/h8-11,14-15,19-21,23,25-28,31-32,40-41,47-48,50,54H,5-7,12-13,16-18,22,24,29-30,33-39H2,1-4H3,(H,61,71)(H,62,72)(H,64,73)(H,65,75)(H,67,74)(H2,63,66,77)/t47-,48-,50-,54-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 1058.34 g/mol, XLogP of 6.13, 32 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 89166412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).