4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

C70H79N17O12S5 — CID 118490005

IUPAC4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(N4CCCCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccc(S(=O)(=O)O)cc4)s3)nc(SCc3ccccc3)n2)c(/N=N/c2nc(N3CCCCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)cc1OC
InChIInChI=1S/C70H79N17O12S5/c1-9-84(10-2)56-38-52(54(40-58(56)98-7)80-82-69-75-62(86-32-18-14-19-33-86)60(101-69)36-50(43(5)88)64(90)71-46-24-28-48(29-25-46)103(92,93)94)73-66-77-67(79-68(78-66)100-42-45-22-16-13-17-23-45)74-53-39-57(85(11-3)12-4)59(99-8)41-55(53)81-83-70-76-63(87-34-20-15-21-35-87)61(102-70)37-51(44(6)89)65(91)72-47-26-30-49(31-27-47)104(95,96)97/h13,16-17,22-31,36-41H,9-12,14-15,18-21,32-35,42H2,1-8H3,(H,71,90)(H,72,91)(H,92,93,94)(H,95,96,97)(H2,73,74,77,78,79)/b50-36-,51-37+,82-80+,83-81+
InChIKeyDNHVGNQTBMSTGD-OKLZKZHZSA-N
MW1510.84 g/mol
LogP14.80
Rot. Bonds31

About 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid

4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (PubChem CID 118490005) has the molecular formula C70H79N17O12S5 and a molecular weight of 1510.84 g/mol. Its IUPAC name is 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
PubChem CID118490005
Molecular FormulaC70H79N17O12S5
Molecular Weight1510.84 g/mol
Exact Mass1509.47
IUPAC Name4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid
SMILESCCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(N4CCCCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccc(S(=O)(=O)O)cc4)s3)nc(SCc3ccccc3)n2)c(/N=N/c2nc(N3CCCCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)cc1OC
InChIInChI=1S/C70H79N17O12S5/c1-9-84(10-2)56-38-52(54(40-58(56)98-7)80-82-69-75-62(86-32-18-14-19-33-86)60(101-69)36-50(43(5)88)64(90)71-46-24-28-48(29-25-46)103(92,93)94)73-66-77-67(79-68(78-66)100-42-45-22-16-13-17-23-45)74-53-39-57(85(11-3)12-4)59(99-8)41-55(53)81-83-70-76-63(87-34-20-15-21-35-87)61(102-70)37-51(44(6)89)65(91)72-47-26-30-49(31-27-47)104(95,96)97/h13,16-17,22-31,36-41H,9-12,14-15,18-21,32-35,42H2,1-8H3,(H,71,90)(H,72,91)(H,92,93,94)(H,95,96,97)(H2,73,74,77,78,79)/b50-36-,51-37+,82-80+,83-81+
InChIKeyDNHVGNQTBMSTGD-OKLZKZHZSA-N
XLogP14.80
TPSA370.45 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms104
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001510.84
LogP ≤ 514.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The IUPAC name of 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid (CID 118490005) is 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The canonical SMILES for 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is CCN(CC)c1cc(Nc2nc(Nc3cc(N(CC)CC)c(OC)cc3/N=N/c3nc(N4CCCCC4)c(/C=C(\C(C)=O)C(=O)Nc4ccc(S(=O)(=O)O)cc4)s3)nc(SCc3ccccc3)n2)c(/N=N/c2nc(N3CCCCC3)c(/C=C(/C(C)=O)C(=O)Nc3ccc(S(=O)(=O)O)cc3)s2)cc1OC.
What is the InChIKey of 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
The InChIKey is DNHVGNQTBMSTGD-OKLZKZHZSA-N. The full InChI is InChI=1S/C70H79N17O12S5/c1-9-84(10-2)56-38-52(54(40-58(56)98-7)80-82-69-75-62(86-32-18-14-19-33-86)60(101-69)36-50(43(5)88)64(90)71-46-24-28-48(29-25-46)103(92,93)94)73-66-77-67(79-68(78-66)100-42-45-22-16-13-17-23-45)74-53-39-57(85(11-3)12-4)59(99-8)41-55(53)81-83-70-76-63(87-34-20-15-21-35-87)61(102-70)37-51(44(6)89)65(91)72-47-26-30-49(31-27-47)104(95,96)97/h13,16-17,22-31,36-41H,9-12,14-15,18-21,32-35,42H2,1-8H3,(H,71,90)(H,72,91)(H,92,93,94)(H,95,96,97)(H2,73,74,77,78,79)/b50-36-,51-37+,82-80+,83-81+.
What are the key properties of 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid?
4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid has a molecular weight of 1510.84 g/mol, XLogP of 14.80, 31 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2E)-2-[[2-[[2-[[4-benzylsulfanyl-6-[5-(diethylamino)-4-methoxy-2-[[5-[(Z)-3-oxo-2-[(4-sulfophenyl)carbamoyl]but-1-enyl]-4-piperidin-1-yl-1,3-thiazol-2-yl]diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-4-(diethylamino)-5-methoxyphenyl]diazenyl]-4-piperidin-1-yl-1,3-thiazol-5-yl]methylidene]-3-oxobutanoyl]amino]benzenesulfonic acid is sourced from PubChem (CID 118490005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).