2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

C53H62N6O8S — CID 167020129

IUPAC2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1cc2cc(OC(=O)C(Cc3ccc(OCCCCC4CCNCC4)cc3)NC(=O)c3nc4ccccc4s3)ccc2[nH]1
InChIInChI=1S/C53H62N6O8S/c60-49(57-46(52(62)63)31-37-11-15-40(16-12-37)65-29-5-3-7-35-21-25-54-26-22-35)45-34-39-33-42(19-20-43(39)56-45)67-53(64)47(58-50(61)51-59-44-9-1-2-10-48(44)68-51)32-38-13-17-41(18-14-38)66-30-6-4-8-36-23-27-55-28-24-36/h1-2,9-20,33-36,46-47,54-56H,3-8,21-32H2,(H,57,60)(H,58,61)(H,62,63)
InChIKeyFQIDXRGZKMHDQP-UHFFFAOYSA-N
MW943.18 g/mol
LogP8.25
Rot. Bonds23

About 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid

2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (PubChem CID 167020129) has the molecular formula C53H62N6O8S and a molecular weight of 943.18 g/mol. Its IUPAC name is 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
PubChem CID167020129
Molecular FormulaC53H62N6O8S
Molecular Weight943.18 g/mol
Exact Mass942.43
IUPAC Name2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid
SMILESO=C(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1cc2cc(OC(=O)C(Cc3ccc(OCCCCC4CCNCC4)cc3)NC(=O)c3nc4ccccc4s3)ccc2[nH]1
InChIInChI=1S/C53H62N6O8S/c60-49(57-46(52(62)63)31-37-11-15-40(16-12-37)65-29-5-3-7-35-21-25-54-26-22-35)45-34-39-33-42(19-20-43(39)56-45)67-53(64)47(58-50(61)51-59-44-9-1-2-10-48(44)68-51)32-38-13-17-41(18-14-38)66-30-6-4-8-36-23-27-55-28-24-36/h1-2,9-20,33-36,46-47,54-56H,3-8,21-32H2,(H,57,60)(H,58,61)(H,62,63)
InChIKeyFQIDXRGZKMHDQP-UHFFFAOYSA-N
XLogP8.25
TPSA193.00 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500943.18
LogP ≤ 58.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The IUPAC name of 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid (CID 167020129) is 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The canonical SMILES for 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is O=C(NC(Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O)c1cc2cc(OC(=O)C(Cc3ccc(OCCCCC4CCNCC4)cc3)NC(=O)c3nc4ccccc4s3)ccc2[nH]1.
What is the InChIKey of 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
The InChIKey is FQIDXRGZKMHDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62N6O8S/c60-49(57-46(52(62)63)31-37-11-15-40(16-12-37)65-29-5-3-7-35-21-25-54-26-22-35)45-34-39-33-42(19-20-43(39)56-45)67-53(64)47(58-50(61)51-59-44-9-1-2-10-48(44)68-51)32-38-13-17-41(18-14-38)66-30-6-4-8-36-23-27-55-28-24-36/h1-2,9-20,33-36,46-47,54-56H,3-8,21-32H2,(H,57,60)(H,58,61)(H,62,63).
What are the key properties of 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid?
2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid has a molecular weight of 943.18 g/mol, XLogP of 8.25, 23 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(1,3-benzothiazole-2-carbonylamino)-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoyl]oxy-1H-indole-2-carbonyl]amino]-3-[4-(4-piperidin-4-ylbutoxy)phenyl]propanoic acid is sourced from PubChem (CID 167020129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).