N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide

C77H116N20O14S2 — CID 174064003

IUPACN-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide
SMILESNN=C(/C=N/CCCCNC(=O)CCC(CCC(=O)NCCCCN/C=C(\N)CCCCNC(=S)Nc1ccc(O)cc1)(CCC(=O)NCCCCn1cc(CCCCNC(=O)Nc2ccc(O)cc2)nn1)NC(=O)CCOCCOCCOCCC(=O)NCCN1C(=O)C=CC1=O)CCCCNC(=S)Nc1ccc(O)cc1
InChIInChI=1S/C77H116N20O14S2/c78-58(13-1-4-44-87-75(112)90-60-18-24-65(99)25-19-60)55-80-38-7-9-40-82-67(101)30-35-77(92-71(105)34-50-110-52-54-111-53-51-109-49-33-70(104)85-46-48-97-72(106)28-29-73(97)107,36-31-68(102)83-41-10-8-39-81-56-62(93-79)14-2-6-45-88-76(113)91-61-20-26-66(100)27-21-61)37-32-69(103)84-42-11-12-47-96-57-63(94-95-96)15-3-5-43-86-74(108)89-59-16-22-64(98)23-17-59/h16-29,55-57,80,98-100H,1-15,30-54,78-79H2,(H,82,101)(H,83,102)(H,84,103)(H,85,104)(H,92,105)(H2,86,89,108)(H2,87,90,112)(H2,88,91,113)/b58-55-,81-56+,93-62?
InChIKeyUPVJUKBMOLEAPQ-QURXCQHZSA-N
MW1610.03 g/mol
LogP5.38
Rot. Bonds60

About N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide

N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide (PubChem CID 174064003) has the molecular formula C77H116N20O14S2 and a molecular weight of 1610.03 g/mol. Its IUPAC name is N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide.

Molecular Properties

Compound NameN-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide
PubChem CID174064003
Molecular FormulaC77H116N20O14S2
Molecular Weight1610.03 g/mol
Exact Mass1608.84
IUPAC NameN-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide
SMILESNN=C(/C=N/CCCCNC(=O)CCC(CCC(=O)NCCCCN/C=C(\N)CCCCNC(=S)Nc1ccc(O)cc1)(CCC(=O)NCCCCn1cc(CCCCNC(=O)Nc2ccc(O)cc2)nn1)NC(=O)CCOCCOCCOCCC(=O)NCCN1C(=O)C=CC1=O)CCCCNC(=S)Nc1ccc(O)cc1
InChIInChI=1S/C77H116N20O14S2/c78-58(13-1-4-44-87-75(112)90-60-18-24-65(99)25-19-60)55-80-38-7-9-40-82-67(101)30-35-77(92-71(105)34-50-110-52-54-111-53-51-109-49-33-70(104)85-46-48-97-72(106)28-29-73(97)107,36-31-68(102)83-41-10-8-39-81-56-62(93-79)14-2-6-45-88-76(113)91-61-20-26-66(100)27-21-61)37-32-69(103)84-42-11-12-47-96-57-63(94-95-96)15-3-5-43-86-74(108)89-59-16-22-64(98)23-17-59/h16-29,55-57,80,98-100H,1-15,30-54,78-79H2,(H,82,101)(H,83,102)(H,84,103)(H,85,104)(H,92,105)(H2,86,89,108)(H2,87,90,112)(H2,88,91,113)/b58-55-,81-56+,93-62?
InChIKeyUPVJUKBMOLEAPQ-QURXCQHZSA-N
XLogP5.38
TPSA480.01 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds60
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001610.03
LogP ≤ 55.38
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3,4,6-tetrafluoro-5-prop-1-en-2-ylphenyl) 3-[2-[2-[2-[2-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 174034287
(2,3,4,5,6-pentafluorophenyl) 3-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]ethoxy]propanoate
CID 166479267
3-[2-[2-[2-[2-[[1-[2-[2-[2-[2-(2,4-dinitroanilino)ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]propanamide
CID 154706809
4-[1-(5-acetyl-7,7-dimethyloctyl)triazol-4-yl]-N-[2-(2-methylidene-5-oxopyrrol-1-yl)ethyl]butanamide
CID 165055245
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[4-[1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]butylamino]-5-oxopentanoic acid
CID 164574547
(2,3,4,5,6-pentafluorophenyl) 3-[2-[2-[2-[2-[[(2Z)-2-hydrazinylidene-6-[(4-hydroxy-3-methylphenyl)carbamoylamino]hexylidene]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 166478997
N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 118510861
N-(5,5-dimethylhexyl)-3-[2-[2-[2-[2-[2-[2-[2-[2-(2-methylidene-5-oxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanamide
CID 134401994
(2,3,4,5,6-pentafluorophenyl) 12-[[1,7-bis[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-4-[3-[2-[2-[2-[4-[3-[(2R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-1,7-dioxoheptan-4-yl]amino]-12-oxododecanoate
CID 170095728
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
3-[2-[2-[2-[2-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-pentylpropanamide
CID 121327567
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide?
The IUPAC name of N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide (CID 174064003) is N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide.
What is the SMILES notation for N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide?
The canonical SMILES for N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide is NN=C(/C=N/CCCCNC(=O)CCC(CCC(=O)NCCCCN/C=C(\N)CCCCNC(=S)Nc1ccc(O)cc1)(CCC(=O)NCCCCn1cc(CCCCNC(=O)Nc2ccc(O)cc2)nn1)NC(=O)CCOCCOCCOCCC(=O)NCCN1C(=O)C=CC1=O)CCCCNC(=S)Nc1ccc(O)cc1.
What is the InChIKey of N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide?
The InChIKey is UPVJUKBMOLEAPQ-QURXCQHZSA-N. The full InChI is InChI=1S/C77H116N20O14S2/c78-58(13-1-4-44-87-75(112)90-60-18-24-65(99)25-19-60)55-80-38-7-9-40-82-67(101)30-35-77(92-71(105)34-50-110-52-54-111-53-51-109-49-33-70(104)85-46-48-97-72(106)28-29-73(97)107,36-31-68(102)83-41-10-8-39-81-56-62(93-79)14-2-6-45-88-76(113)91-61-20-26-66(100)27-21-61)37-32-69(103)84-42-11-12-47-96-57-63(94-95-96)15-3-5-43-86-74(108)89-59-16-22-64(98)23-17-59/h16-29,55-57,80,98-100H,1-15,30-54,78-79H2,(H,82,101)(H,83,102)(H,84,103)(H,85,104)(H,92,105)(H2,86,89,108)(H2,87,90,112)(H2,88,91,113)/b58-55-,81-56+,93-62?.
What are the key properties of N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide?
N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide has a molecular weight of 1610.03 g/mol, XLogP of 5.38, 60 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(Z)-2-amino-6-[(4-hydroxyphenyl)carbamothioylamino]hex-1-enyl]amino]butyl]-4-[3-[2-[2-[3-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-4-[3-[4-[[2-hydrazinylidene-6-[(4-hydroxyphenyl)carbamothioylamino]hexylidene]amino]butylamino]-3-oxopropyl]-N'-[4-[4-[4-[(4-hydroxyphenyl)carbamoylamino]butyl]triazol-1-yl]butyl]heptanediamide is sourced from PubChem (CID 174064003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).