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

C25H30F2N6O5S — CID 22094646

IUPAC(2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-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)c(F)c1F
InChIInChI=1S/C25H30F2N6O5S/c26-21-18(23(34)30-15-19(24(35)36)32-39(37,38)17-5-2-1-3-6-17)7-8-20(22(21)27)33-13-9-16(10-14-33)31-25-28-11-4-12-29-25/h1-3,5-8,16,19,32H,4,9-15H2,(H,30,34)(H,35,36)(H2,28,29,31)/t19-/m0/s1
InChIKeyOZQRYJFKJPNVMM-IBGZPJMESA-N
MW564.62 g/mol
LogP1.03
Rot. Bonds9

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

(2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (PubChem CID 22094646) has the molecular formula C25H30F2N6O5S and a molecular weight of 564.62 g/mol. Its IUPAC name is (2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
PubChem CID22094646
Molecular FormulaC25H30F2N6O5S
Molecular Weight564.62 g/mol
Exact Mass564.20
IUPAC Name(2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-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)c(F)c1F
InChIInChI=1S/C25H30F2N6O5S/c26-21-18(23(34)30-15-19(24(35)36)32-39(37,38)17-5-2-1-3-6-17)7-8-20(22(21)27)33-13-9-16(10-14-33)31-25-28-11-4-12-29-25/h1-3,5-8,16,19,32H,4,9-15H2,(H,30,34)(H,35,36)(H2,28,29,31)/t19-/m0/s1
InChIKeyOZQRYJFKJPNVMM-IBGZPJMESA-N
XLogP1.03
TPSA152.23 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 51.03
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-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid (CID 22094646) is (2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-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-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-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)c(F)c1F.
What is the InChIKey of (2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
The InChIKey is OZQRYJFKJPNVMM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H30F2N6O5S/c26-21-18(23(34)30-15-19(24(35)36)32-39(37,38)17-5-2-1-3-6-17)7-8-20(22(21)27)33-13-9-16(10-14-33)31-25-28-11-4-12-29-25/h1-3,5-8,16,19,32H,4,9-15H2,(H,30,34)(H,35,36)(H2,28,29,31)/t19-/m0/s1.
What are the key properties of (2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid?
(2S)-2-(benzenesulfonamido)-3-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid has a molecular weight of 564.62 g/mol, XLogP of 1.03, 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-[[2,3-difluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 22094646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).