(2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

C25H32N6O5S — CID 10230114

IUPAC(2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)cc1
InChIInChI=1S/C25H32N6O5S/c32-23(28-17-22(24(33)34)30-37(35,36)21-5-2-1-3-6-21)18-7-9-20(10-8-18)31-15-11-19(12-16-31)29-25-26-13-4-14-27-25/h1-3,5-10,19,22,30H,4,11-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t22-/m0/s1
InChIKeyWWDVDVKEFFDGFA-QFIPXVFZSA-N
MW528.64 g/mol
LogP0.76
Rot. Bonds9

About (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid

(2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 10230114) has the molecular formula C25H32N6O5S and a molecular weight of 528.64 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID10230114
Molecular FormulaC25H32N6O5S
Molecular Weight528.64 g/mol
Exact Mass528.22
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)cc1
InChIInChI=1S/C25H32N6O5S/c32-23(28-17-22(24(33)34)30-37(35,36)21-5-2-1-3-6-21)18-7-9-20(10-8-18)31-15-11-19(12-16-31)29-25-26-13-4-14-27-25/h1-3,5-10,19,22,30H,4,11-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t22-/m0/s1
InChIKeyWWDVDVKEFFDGFA-QFIPXVFZSA-N
XLogP0.76
TPSA152.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 10230114) is (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCC(NC3=NCCCN3)CC2)cc1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is WWDVDVKEFFDGFA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H32N6O5S/c32-23(28-17-22(24(33)34)30-37(35,36)21-5-2-1-3-6-21)18-7-9-20(10-8-18)31-15-11-19(12-16-31)29-25-26-13-4-14-27-25/h1-3,5-10,19,22,30H,4,11-17H2,(H,28,32)(H,33,34)(H2,26,27,29)/t22-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 528.64 g/mol, XLogP of 0.76, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10230114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).