(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid

C24H26N6O6S2 — CID 15859420

IUPAC(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid
SMILESO=C(CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2cccc3cccnc23)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
InChIKeyZFRKUBFLXLBMNZ-KRWDZBQOSA-N
MW558.64 g/mol
LogP0.86
Rot. Bonds10

About (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid

(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid (PubChem CID 15859420) has the molecular formula C24H26N6O6S2 and a molecular weight of 558.64 g/mol. Its IUPAC name is (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid
PubChem CID15859420
Molecular FormulaC24H26N6O6S2
Molecular Weight558.64 g/mol
Exact Mass558.14
IUPAC Name(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid
SMILESO=C(CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2cccc3cccnc23)C(=O)O)s1)NC1=NCCCN1
InChIInChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1
InChIKeyZFRKUBFLXLBMNZ-KRWDZBQOSA-N
XLogP0.86
TPSA178.95 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.64
LogP ≤ 50.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid?
The IUPAC name of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid (CID 15859420) is (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid is O=C(CCc1ccc(C(=O)NC[C@H](NS(=O)(=O)c2cccc3cccnc23)C(=O)O)s1)NC1=NCCCN1.
What is the InChIKey of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid?
The InChIKey is ZFRKUBFLXLBMNZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H26N6O6S2/c31-20(29-24-26-12-3-13-27-24)10-8-16-7-9-18(37-16)22(32)28-14-17(23(33)34)30-38(35,36)19-6-1-4-15-5-2-11-25-21(15)19/h1-2,4-7,9,11,17,30H,3,8,10,12-14H2,(H,28,32)(H,33,34)(H2,26,27,29,31)/t17-/m0/s1.
What are the key properties of (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid?
(2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid has a molecular weight of 558.64 g/mol, XLogP of 0.86, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoic acid is sourced from PubChem (CID 15859420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).