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

C18H27N5O6S2 — CID 20587796

IUPAC3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(=O)O
InChIInChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)
InChIKeyDQHQIVAKLNPCRD-UHFFFAOYSA-N
MW473.58 g/mol
LogP-0.34
Rot. Bonds11

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

3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid (PubChem CID 20587796) has the molecular formula C18H27N5O6S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid.

Molecular Properties

Compound Name3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid
PubChem CID20587796
Molecular FormulaC18H27N5O6S2
Molecular Weight473.58 g/mol
Exact Mass473.14
IUPAC Name3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid
SMILESCCCS(=O)(=O)NC(CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(=O)O
InChIInChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24)
InChIKeyDQHQIVAKLNPCRD-UHFFFAOYSA-N
XLogP-0.34
TPSA166.06 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 5-0.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2S)-2-(chloromethylsulfonylamino)-3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]propanoic acid
CID 20587795
3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-(propylsulfonylamino)propanoic acid
CID 15453303
3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-[[4-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 23508051
2-[(6-bromo-1,3-benzothiazol-2-yl)amino]-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
CID 10303519
2-(1,3-benzoxazol-2-ylamino)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]propanoic acid
CID 10277353
(2S)-2-(1-adamantylmethoxycarbonylamino)-3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]propanoic acid
CID 15491208
3-[5-[5-oxo-5-(1,4,5,6-tetrahydropyrimidin-2-ylamino)pentyl]thiophen-2-yl]-2-(1-tricyclo[5.3.1.03,9]undecanylmethoxycarbonylamino)propanoic acid
CID 71200772
3-[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]-1-benzofuran-2-yl]-2-[(4-propan-2-ylphenyl)sulfonylamino]propanoic acid
CID 15453302
tert-butyl (2S)-3-[[4-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]benzoyl]amino]-2-(quinolin-8-ylsulfonylamino)propanoate
CID 15550491
2-(benzenesulfonamido)-3-[[3-[1-(4,5-dihydro-1H-imidazol-2-ylamino)ethoxy]-1,2-oxazole-5-carbonyl]amino]propanoic acid
CID 139798839
(2S)-2-(benzenesulfonamido)-3-[[2-fluoro-4-[4-(1,4,5,6-tetrahydropyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 59887133
2-(butylsulfonylamino)-3-[[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoyl]amino]propanoic acid
CID 10071844

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid?
The IUPAC name of 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid (CID 20587796) is 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid.
What is the SMILES notation for 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid?
The canonical SMILES for 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid is CCCS(=O)(=O)NC(CNC(=O)c1ccc(CCC(=O)NC2=NCCCN2)s1)C(=O)O.
What is the InChIKey of 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid?
The InChIKey is DQHQIVAKLNPCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O6S2/c1-2-10-31(28,29)23-13(17(26)27)11-21-16(25)14-6-4-12(30-14)5-7-15(24)22-18-19-8-3-9-20-18/h4,6,13,23H,2-3,5,7-11H2,1H3,(H,21,25)(H,26,27)(H2,19,20,22,24).
What are the key properties of 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid?
3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid has a molecular weight of 473.58 g/mol, XLogP of -0.34, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-oxo-3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)propyl]thiophene-2-carbonyl]amino]-2-(propylsulfonylamino)propanoic acid is sourced from PubChem (CID 20587796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).