2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid

C25H27N3O12S2 — CID 91152013

IUPAC2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1c(O)c(N)c(C(C)(C)c2ccc(S(=O)(=O)NC(Cc3c(O)[nH]c4c(O)c(O)c(O)c(O)c34)C(=O)O)s2)c(O)c1O
InChIInChI=1S/C25H27N3O12S2/c1-7-16(29)14(26)13(19(32)17(7)30)25(2,3)10-4-5-11(41-10)42(39,40)28-9(24(37)38)6-8-12-15(27-23(8)36)20(33)22(35)21(34)18(12)31/h4-5,9,27-36H,6,26H2,1-3H3,(H,37,38)
InChIKeyHCWOKXCFJZFWRN-UHFFFAOYSA-N
MW625.63 g/mol
LogP2.06
Rot. Bonds8

About 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid

2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid (PubChem CID 91152013) has the molecular formula C25H27N3O12S2 and a molecular weight of 625.63 g/mol. Its IUPAC name is 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid
PubChem CID91152013
Molecular FormulaC25H27N3O12S2
Molecular Weight625.63 g/mol
Exact Mass625.10
IUPAC Name2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid
SMILESCc1c(O)c(N)c(C(C)(C)c2ccc(S(=O)(=O)NC(Cc3c(O)[nH]c4c(O)c(O)c(O)c(O)c34)C(=O)O)s2)c(O)c1O
InChIInChI=1S/C25H27N3O12S2/c1-7-16(29)14(26)13(19(32)17(7)30)25(2,3)10-4-5-11(41-10)42(39,40)28-9(24(37)38)6-8-12-15(27-23(8)36)20(33)22(35)21(34)18(12)31/h4-5,9,27-36H,6,26H2,1-3H3,(H,37,38)
InChIKeyHCWOKXCFJZFWRN-UHFFFAOYSA-N
XLogP2.06
TPSA287.12 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.63
LogP ≤ 52.06
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid (CID 91152013) is 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid is Cc1c(O)c(N)c(C(C)(C)c2ccc(S(=O)(=O)NC(Cc3c(O)[nH]c4c(O)c(O)c(O)c(O)c34)C(=O)O)s2)c(O)c1O.
What is the InChIKey of 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid?
The InChIKey is HCWOKXCFJZFWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O12S2/c1-7-16(29)14(26)13(19(32)17(7)30)25(2,3)10-4-5-11(41-10)42(39,40)28-9(24(37)38)6-8-12-15(27-23(8)36)20(33)22(35)21(34)18(12)31/h4-5,9,27-36H,6,26H2,1-3H3,(H,37,38).
What are the key properties of 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid?
2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid has a molecular weight of 625.63 g/mol, XLogP of 2.06, 8 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-(2-amino-3,5,6-trihydroxy-4-methylphenyl)propan-2-yl]thiophen-2-yl]sulfonylamino]-3-(2,4,5,6,7-pentahydroxy-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 91152013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).