2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid

C24H28N8O4S2 — CID 87336993

IUPAC2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1csc(NC(=O)C2CC3NN(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c43)S2)n1
InChIInChI=1S/C24H28N8O4S2/c1-5-12(22(34)35)15-9-37-24(27-15)29-20(33)16-6-13-17-19(28-23(25)30-21(17)38-16)32(31-13)8-14-11(3)18(36-4)10(2)7-26-14/h7,9,12-13,16,31H,5-6,8H2,1-4H3,(H,34,35)(H2,25,28,30)(H,27,29,33)
InChIKeyMICYFHFVROLNGH-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.18
Rot. Bonds8

About 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid

2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 87336993) has the molecular formula C24H28N8O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID87336993
Molecular FormulaC24H28N8O4S2
Molecular Weight556.67 g/mol
Exact Mass556.17
IUPAC Name2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid
SMILESCCC(C(=O)O)c1csc(NC(=O)C2CC3NN(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c43)S2)n1
InChIInChI=1S/C24H28N8O4S2/c1-5-12(22(34)35)15-9-37-24(27-15)29-20(33)16-6-13-17-19(28-23(25)30-21(17)38-16)32(31-13)8-14-11(3)18(36-4)10(2)7-26-14/h7,9,12-13,16,31H,5-6,8H2,1-4H3,(H,34,35)(H2,25,28,30)(H,27,29,33)
InChIKeyMICYFHFVROLNGH-UHFFFAOYSA-N
XLogP3.18
TPSA168.48 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.67
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid (CID 87336993) is 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid is CCC(C(=O)O)c1csc(NC(=O)C2CC3NN(Cc4ncc(C)c(OC)c4C)c4nc(N)nc(c43)S2)n1.
What is the InChIKey of 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is MICYFHFVROLNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4S2/c1-5-12(22(34)35)15-9-37-24(27-15)29-20(33)16-6-13-17-19(28-23(25)30-21(17)38-16)32(31-13)8-14-11(3)18(36-4)10(2)7-26-14/h7,9,12-13,16,31H,5-6,8H2,1-4H3,(H,34,35)(H2,25,28,30)(H,27,29,33).
What are the key properties of 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid?
2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 556.67 g/mol, XLogP of 3.18, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-amino-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-9-thia-2,3,5,7-tetrazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-10-carbonyl]amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 87336993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).