methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate

C54H70N6O11S — CID 175623582

IUPACmethyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCO)CCOC2CC(CSCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)CC2OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C54H70N6O11S/c1-39-32-41-10-4-5-11-42(41)35-60(48-17-7-6-14-45(39)48)52(64)19-18-51(63)55-20-27-69-30-31-72-38-40-33-49(70-28-23-58(21-25-61)36-43-12-8-15-46(56-43)53(65)67-2)50(34-40)71-29-24-59(22-26-62)37-44-13-9-16-47(57-44)54(66)68-3/h4-17,32,40,49-50,61-62H,18-31,33-38H2,1-3H3,(H,55,63)/b39-32-
InChIKeyYZKNVLUCPRCLGV-IJGATTDUSA-N
MW1011.25 g/mol
LogP5.27
Rot. Bonds29

About methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate

methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate (PubChem CID 175623582) has the molecular formula C54H70N6O11S and a molecular weight of 1011.25 g/mol. Its IUPAC name is methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate
PubChem CID175623582
Molecular FormulaC54H70N6O11S
Molecular Weight1011.25 g/mol
Exact Mass1010.48
IUPAC Namemethyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(CN(CCO)CCOC2CC(CSCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)CC2OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1
InChIInChI=1S/C54H70N6O11S/c1-39-32-41-10-4-5-11-42(41)35-60(48-17-7-6-14-45(39)48)52(64)19-18-51(63)55-20-27-69-30-31-72-38-40-33-49(70-28-23-58(21-25-61)36-43-12-8-15-46(56-43)53(65)67-2)50(34-40)71-29-24-59(22-26-62)37-44-13-9-16-47(57-44)54(66)68-3/h4-17,32,40,49-50,61-62H,18-31,33-38H2,1-3H3,(H,55,63)/b39-32-
InChIKeyYZKNVLUCPRCLGV-IJGATTDUSA-N
XLogP5.27
TPSA202.42 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds29
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.25
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

6-[[2-[(2S)-2-[2-[(6-carboxy-2-pyridinyl)methyl-(2-hydroxyethyl)amino]ethoxy]-3-[5-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]pentylsulfanyl]propoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylic acid
CID 155305872
6-[[20-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]-14-[(6-carboxy-2-pyridinyl)methyl]-2,8,11,17-tetraoxa-5,14-diazabicyclo[16.3.0]henicosan-5-yl]methyl]pyridine-2-carboxylic acid
CID 164765933
methyl 6-[[2-[2-[2-[2-cyclopentyloxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]ethoxy]ethyl-(2-hydroxyethyl)amino]methyl]pyridine-2-carboxylate
CID 155283734
4-[(11Z)-6H-benzo[c][1]benzazocin-5-yl]-N-[2-(3-methoxypropoxy)ethyl]-4-oxobutanamide
CID 155223537
N-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl]-4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanamide
CID 170930390
2-[2-[2-[[4-(6H-benzo[c][1]benzazocin-5-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]acetic acid
CID 163632869
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-[2-[[4-[(11Z)-11-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethyldisulfanyl]propanoylamino]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 155716833
4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-N-(2-ethoxyethyl)-4-oxobutanamide
CID 146607976
4-[(11E)-12-amino-6H-benzo[c][1]benzazocin-5-yl]-N-(6-dihydroxyphosphinothioyloxyhexyl)-4-oxobutanamide
CID 169146802
methyl 6-[[2-(3-methoxypropoxy)ethyl-(2-propoxyethyl)amino]methyl]pyridine-2-carboxylate
CID 155721260
4-[3-(5-methylhexyl)-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-13-yl]-N-[2-(4-methyl-3-oxopentoxy)ethyl]-4-oxobutanamide
CID 160616157
(2S)-N-ethyl-3-methyl-2-[3-[2-[2-[2-[2-[[4-oxo-4-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2,5,7,9,11,15,17-octaen-13-yl)butanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]butanamide
CID 155741391

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate (CID 175623582) is methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate is COC(=O)c1cccc(CN(CCO)CCOC2CC(CSCCOCCNC(=O)CCC(=O)N3Cc4ccccc4/C=C(/C)c4ccccc43)CC2OCCN(CCO)Cc2cccc(C(=O)OC)n2)n1.
What is the InChIKey of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate?
The InChIKey is YZKNVLUCPRCLGV-IJGATTDUSA-N. The full InChI is InChI=1S/C54H70N6O11S/c1-39-32-41-10-4-5-11-42(41)35-60(48-17-7-6-14-45(39)48)52(64)19-18-51(63)55-20-27-69-30-31-72-38-40-33-49(70-28-23-58(21-25-61)36-43-12-8-15-46(56-43)53(65)67-2)50(34-40)71-29-24-59(22-26-62)37-44-13-9-16-47(57-44)54(66)68-3/h4-17,32,40,49-50,61-62H,18-31,33-38H2,1-3H3,(H,55,63)/b39-32-.
What are the key properties of methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate?
methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate has a molecular weight of 1011.25 g/mol, XLogP of 5.27, 29 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-hydroxyethyl-[2-[2-[2-[2-hydroxyethyl-[(6-methoxycarbonyl-2-pyridinyl)methyl]amino]ethoxy]-4-[2-[2-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]ethoxy]ethylsulfanylmethyl]cyclopentyl]oxyethyl]amino]methyl]pyridine-2-carboxylate is sourced from PubChem (CID 175623582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).