3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid

C67H94N12O13 — CID 91448210

IUPAC3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid
SMILESC=CCc1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)c3ccc(/N=N/Cc4ccccc4O)nc3)c2CCC(=O)O)ccc2c1CCCC2=O
InChIInChI=1S/C67H94N12O13/c1-2-18-50-48-20-14-25-56(81)49(48)30-32-59(50)91-41-13-3-12-40-90-57-26-15-27-58(51(57)31-34-63(84)85)92-42-16-28-61(82)71-38-17-39-72-65(87)52(21-6-9-35-68)77-67(89)54(23-8-11-37-70)78-66(88)53(22-7-10-36-69)76-62(83)45-74-64(86)47-29-33-60(73-43-47)79-75-44-46-19-4-5-24-55(46)80/h2,4-5,15,19,24,26-27,29-30,32-33,43,52-54,80H,1,3,6-14,16-18,20-23,25,28,31,34-42,44-45,68-70H2,(H,71,82)(H,72,87)(H,74,86)(H,76,83)(H,77,89)(H,78,88)(H,84,85)/b79-75+
InChIKeyHDHRRDDQFVMJLS-GGOVSPETSA-N
MW1275.56 g/mol
LogP6.02
Rot. Bonds46

About 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid

3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid (PubChem CID 91448210) has the molecular formula C67H94N12O13 and a molecular weight of 1275.56 g/mol. Its IUPAC name is 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid
PubChem CID91448210
Molecular FormulaC67H94N12O13
Molecular Weight1275.56 g/mol
Exact Mass1274.71
IUPAC Name3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid
SMILESC=CCc1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)c3ccc(/N=N/Cc4ccccc4O)nc3)c2CCC(=O)O)ccc2c1CCCC2=O
InChIInChI=1S/C67H94N12O13/c1-2-18-50-48-20-14-25-56(81)49(48)30-32-59(50)91-41-13-3-12-40-90-57-26-15-27-58(51(57)31-34-63(84)85)92-42-16-28-61(82)71-38-17-39-72-65(87)52(21-6-9-35-68)77-67(89)54(23-8-11-37-70)78-66(88)53(22-7-10-36-69)76-62(83)45-74-64(86)47-29-33-60(73-43-47)79-75-44-46-19-4-5-24-55(46)80/h2,4-5,15,19,24,26-27,29-30,32-33,43,52-54,80H,1,3,6-14,16-18,20-23,25,28,31,34-42,44-45,68-70H2,(H,71,82)(H,72,87)(H,74,86)(H,76,83)(H,77,89)(H,78,88)(H,84,85)/b79-75+
InChIKeyHDHRRDDQFVMJLS-GGOVSPETSA-N
XLogP6.02
TPSA392.56 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds46
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001275.56
LogP ≤ 56.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid with MolForge

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Related Compounds

N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]-6-[[2-(trihydroxy-λ4-sulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
CID 91067983
N-[4-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]butyl]-6-[[2-(trioxidanylsulfanyl)phenyl]methyldiazenyl]pyridine-3-carboxamide
CID 91277947
2-ethenylbenzenesulfonic acid;6-(methylamino)-N-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentyl]pyridine-3-carboxamide
CID 142139695
2-[[6-amino-2-[(2-benzamidoacetyl)amino]hexanoyl]amino]-3-methylbutanoic acid
CID 78480818
6-[2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]phenoxy]hexanoic acid
CID 123766633
4-[2-(3-methoxy-3-oxopropyl)-3-[5-[(5-oxo-2-prop-2-enyl-3,6,7,8-tetrahydro-2H-naphthalen-1-yl)oxy]pentoxy]phenoxy]butanoic acid
CID 70281373
2-[[[5-[[1-[[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2,2-dimethylhexyl]amino]-4-[3-[2-[2-[3-[[2-(5-hydroxy-2-oxo-1,3-dihydroimidazol-4-yl)acetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-1,4-dioxobutan-2-yl]carbamoyl]-2-pyridinyl]diazenyl]methyl]benzenesulfonic acid
CID 90802181
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
CID 7010495
(2R)-2-[[(4S)-4-[[6-(benzyldiazenyl)pyridine-3-carbonyl]amino]-5-[[(2R)-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-5-oxopentanoyl]amino]-3-[[(2R)-1-[[(2R)-1-[[(2R)-1-[3-[2-[2-[3-[5-[5-[6-[(4,6-diphenyl-2-pyridinyl)oxy]-2-methylhexan-2-yl]tetrazol-1-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propylamino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-3-oxopropane-1-sulfonic acid
CID 91936663
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[(2-benzamidoacetyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-[[(2S)-3-(4-hydroxyphenyl)-1-[[2-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 76936803
6-[4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-propylphenoxy]butanoylamino]-2-(methylamino)-N-(2,3,4,5,6-pentahydroxyhexyl)hexanamide
CID 59078034
(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[2-[8-[[2-[[13,16-bis[2-[8-[[2-[[2-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]octylamino]-2-oxoethoxy]-3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaenyl]oxy]acetyl]amino]octylamino]acetyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanamide
CID 177402278

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid (CID 91448210) is 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid is C=CCc1c(OCCCCCOc2cccc(OCCCC(=O)NCCCNC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)C(CCCCN)NC(=O)CNC(=O)c3ccc(/N=N/Cc4ccccc4O)nc3)c2CCC(=O)O)ccc2c1CCCC2=O.
What is the InChIKey of 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid?
The InChIKey is HDHRRDDQFVMJLS-GGOVSPETSA-N. The full InChI is InChI=1S/C67H94N12O13/c1-2-18-50-48-20-14-25-56(81)49(48)30-32-59(50)91-41-13-3-12-40-90-57-26-15-27-58(51(57)31-34-63(84)85)92-42-16-28-61(82)71-38-17-39-72-65(87)52(21-6-9-35-68)77-67(89)54(23-8-11-37-70)78-66(88)53(22-7-10-36-69)76-62(83)45-74-64(86)47-29-33-60(73-43-47)79-75-44-46-19-4-5-24-55(46)80/h2,4-5,15,19,24,26-27,29-30,32-33,43,52-54,80H,1,3,6-14,16-18,20-23,25,28,31,34-42,44-45,68-70H2,(H,71,82)(H,72,87)(H,74,86)(H,76,83)(H,77,89)(H,78,88)(H,84,85)/b79-75+.
What are the key properties of 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid?
3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid has a molecular weight of 1275.56 g/mol, XLogP of 6.02, 46 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[3-[[6-amino-2-[[6-amino-2-[[6-amino-2-[[2-[[6-[(2-hydroxyphenyl)methyldiazenyl]pyridine-3-carbonyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]hexanoyl]amino]propylamino]-4-oxobutoxy]-6-[5-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 91448210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).