(2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

C26H28N4O5S — CID 10255701

IUPAC(2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIInChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
InChIKeyVGNHZMRKYBWPOO-QHCPKHFHSA-N
MW508.60 g/mol
LogP2.39
Rot. Bonds10

About (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (PubChem CID 10255701) has the molecular formula C26H28N4O5S and a molecular weight of 508.60 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
PubChem CID10255701
Molecular FormulaC26H28N4O5S
Molecular Weight508.60 g/mol
Exact Mass508.18
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1
InChIInChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1
InChIKeyVGNHZMRKYBWPOO-QHCPKHFHSA-N
XLogP2.39
TPSA137.49 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid (CID 10255701) is (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(CCc2ccc3c(n2)NCCC3)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
The InChIKey is VGNHZMRKYBWPOO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H28N4O5S/c31-25(28-17-23(26(32)33)30-36(34,35)22-6-2-1-3-7-22)20-11-8-18(9-12-20)10-14-21-15-13-19-5-4-16-27-24(19)29-21/h1-3,6-9,11-13,15,23,30H,4-5,10,14,16-17H2,(H,27,29)(H,28,31)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid has a molecular weight of 508.60 g/mol, XLogP of 2.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[4-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10255701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).