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

C26H34N6O6S — CID 10281105

IUPAC(2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCOc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1
InChIInChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1
InChIKeyYYKYFRLZWKUEIZ-NRFANRHFSA-N
MW558.66 g/mol
LogP0.76
Rot. Bonds10

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

(2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 10281105) has the molecular formula C26H34N6O6S and a molecular weight of 558.66 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID10281105
Molecular FormulaC26H34N6O6S
Molecular Weight558.66 g/mol
Exact Mass558.23
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
SMILESCOc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1
InChIInChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1
InChIKeyYYKYFRLZWKUEIZ-NRFANRHFSA-N
XLogP0.76
TPSA161.46 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.66
LogP ≤ 50.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 10281105) is (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-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-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is COc1cc(C(=O)NC[C@H](NS(=O)(=O)c2ccccc2)C(=O)O)ccc1N1CCC(NC2=NCCCN2)CC1.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is YYKYFRLZWKUEIZ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H34N6O6S/c1-38-23-16-18(8-9-22(23)32-14-10-19(11-15-32)30-26-27-12-5-13-28-26)24(33)29-17-21(25(34)35)31-39(36,37)20-6-3-2-4-7-20/h2-4,6-9,16,19,21,31H,5,10-15,17H2,1H3,(H,29,33)(H,34,35)(H2,27,28,30)/t21-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 558.66 g/mol, XLogP of 0.76, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzenesulfonamido)-3-[[3-methoxy-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 10281105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).