(2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid

C25H30N4O6S — CID 15838053

IUPAC(2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1
InChIInChI=1S/C25H30N4O6S/c30-24(27-16-23(25(31)32)29-36(33,34)20-4-2-1-3-5-20)22-15-18-14-19(6-7-21(18)28-22)35-13-10-17-8-11-26-12-9-17/h1-7,14-15,17,23,26,28-29H,8-13,16H2,(H,27,30)(H,31,32)/t23-/m0/s1
InChIKeyZXCIVKBMKMAQIS-QHCPKHFHSA-N
MW514.60 g/mol
LogP2.10
Rot. Bonds11

About (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid (PubChem CID 15838053) has the molecular formula C25H30N4O6S and a molecular weight of 514.60 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid
PubChem CID15838053
Molecular FormulaC25H30N4O6S
Molecular Weight514.60 g/mol
Exact Mass514.19
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1
InChIInChI=1S/C25H30N4O6S/c30-24(27-16-23(25(31)32)29-36(33,34)20-4-2-1-3-5-20)22-15-18-14-19(6-7-21(18)28-22)35-13-10-17-8-11-26-12-9-17/h1-7,14-15,17,23,26,28-29H,8-13,16H2,(H,27,30)(H,31,32)/t23-/m0/s1
InChIKeyZXCIVKBMKMAQIS-QHCPKHFHSA-N
XLogP2.10
TPSA149.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 52.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid (CID 15838053) is (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1cc2cc(OCCC3CCNCC3)ccc2[nH]1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid?
The InChIKey is ZXCIVKBMKMAQIS-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H30N4O6S/c30-24(27-16-23(25(31)32)29-36(33,34)20-4-2-1-3-5-20)22-15-18-14-19(6-7-21(18)28-22)35-13-10-17-8-11-26-12-9-17/h1-7,14-15,17,23,26,28-29H,8-13,16H2,(H,27,30)(H,31,32)/t23-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid has a molecular weight of 514.60 g/mol, XLogP of 2.10, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[5-(2-piperidin-4-ylethoxy)-1H-indole-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 15838053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).