2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

C78H79N13O15S7 — CID 167020018

IUPAC2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
SMILESNc1c(C(=O)NC(CNC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2cc(OC(=O)C(CNC(=O)c3cc4cc(CCC5CCNCC5)sc4s3)NC(=O)C3=Nc4ccc(OC(=O)C(CNC(=O)c5cc6cc(CCC7CCNCC7)sc6s5)NC(=O)C5=Nc6ccccc6C5O)cc4C3=S(=O)=O)ccc12
InChIInChI=1S/C78H79N13O15S7/c79-61-49-13-8-45(34-54(49)88-62(61)70(96)89-55(73(99)100)35-83-67(93)58-30-41-27-46(107-76(41)110-58)10-5-38-15-21-80-22-16-38)106-75(102)57(37-85-69(95)60-32-43-29-48(109-78(43)112-60)12-7-40-19-25-82-26-20-40)91-72(98)64-66(113(103)104)51-33-44(9-14-53(51)87-64)105-74(101)56(90-71(97)63-65(92)50-3-1-2-4-52(50)86-63)36-84-68(94)59-31-42-28-47(108-77(42)111-59)11-6-39-17-23-81-24-18-39/h1-4,8-9,13-14,27-34,38-40,55-57,65,80-82,88,92H,5-7,10-12,15-26,35-37,79H2,(H,83,93)(H,84,94)(H,85,95)(H,89,96)(H,90,97)(H,91,98)(H,99,100)
InChIKeyXIBGUIAQJXGNNG-UHFFFAOYSA-N
MW1663.03 g/mol
LogP8.63
Rot. Bonds29

About 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid

2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (PubChem CID 167020018) has the molecular formula C78H79N13O15S7 and a molecular weight of 1663.03 g/mol. Its IUPAC name is 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
PubChem CID167020018
Molecular FormulaC78H79N13O15S7
Molecular Weight1663.03 g/mol
Exact Mass1661.39
IUPAC Name2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid
SMILESNc1c(C(=O)NC(CNC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2cc(OC(=O)C(CNC(=O)c3cc4cc(CCC5CCNCC5)sc4s3)NC(=O)C3=Nc4ccc(OC(=O)C(CNC(=O)c5cc6cc(CCC7CCNCC7)sc6s5)NC(=O)C5=Nc6ccccc6C5O)cc4C3=S(=O)=O)ccc12
InChIInChI=1S/C78H79N13O15S7/c79-61-49-13-8-45(34-54(49)88-62(61)70(96)89-55(73(99)100)35-83-67(93)58-30-41-27-46(107-76(41)110-58)10-5-38-15-21-80-22-16-38)106-75(102)57(37-85-69(95)60-32-43-29-48(109-78(43)112-60)12-7-40-19-25-82-26-20-40)91-72(98)64-66(113(103)104)51-33-44(9-14-53(51)87-64)105-74(101)56(90-71(97)63-65(92)50-3-1-2-4-52(50)86-63)36-84-68(94)59-31-42-28-47(108-77(42)111-59)11-6-39-17-23-81-24-18-39/h1-4,8-9,13-14,27-34,38-40,55-57,65,80-82,88,92H,5-7,10-12,15-26,35-37,79H2,(H,83,93)(H,84,94)(H,85,95)(H,89,96)(H,90,97)(H,91,98)(H,99,100)
InChIKeyXIBGUIAQJXGNNG-UHFFFAOYSA-N
XLogP8.63
TPSA421.49 Ų
H-Bond Donors13
H-Bond Acceptors26
Rotatable Bonds29
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001663.03
LogP ≤ 58.63
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
The IUPAC name of 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid (CID 167020018) is 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is Nc1c(C(=O)NC(CNC(=O)c2cc3cc(CCC4CCNCC4)sc3s2)C(=O)O)[nH]c2cc(OC(=O)C(CNC(=O)c3cc4cc(CCC5CCNCC5)sc4s3)NC(=O)C3=Nc4ccc(OC(=O)C(CNC(=O)c5cc6cc(CCC7CCNCC7)sc6s5)NC(=O)C5=Nc6ccccc6C5O)cc4C3=S(=O)=O)ccc12.
What is the InChIKey of 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
The InChIKey is XIBGUIAQJXGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H79N13O15S7/c79-61-49-13-8-45(34-54(49)88-62(61)70(96)89-55(73(99)100)35-83-67(93)58-30-41-27-46(107-76(41)110-58)10-5-38-15-21-80-22-16-38)106-75(102)57(37-85-69(95)60-32-43-29-48(109-78(43)112-60)12-7-40-19-25-82-26-20-40)91-72(98)64-66(113(103)104)51-33-44(9-14-53(51)87-64)105-74(101)56(90-71(97)63-65(92)50-3-1-2-4-52(50)86-63)36-84-68(94)59-31-42-28-47(108-77(42)111-59)11-6-39-17-23-81-24-18-39/h1-4,8-9,13-14,27-34,38-40,55-57,65,80-82,88,92H,5-7,10-12,15-26,35-37,79H2,(H,83,93)(H,84,94)(H,85,95)(H,89,96)(H,90,97)(H,91,98)(H,99,100).
What are the key properties of 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid?
2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid has a molecular weight of 1663.03 g/mol, XLogP of 8.63, 29 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-amino-6-[2-[[5-[2-[(3-hydroxy-3H-indole-2-carbonyl)amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-3-sulfonylindole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[[2-(2-piperidin-4-ylethyl)thieno[2,3-b]thiophene-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 167020018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).