(8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

C23H25N3O7 — CID 159507301

IUPAC(8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESC[C@@H]1CC(=O)[C@@H](NC(=O)CN)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H25N3O7/c1-11-6-19(29)21(26-20(30)10-24)13-3-5-18(28)15(9-13)14-7-12(2-4-17(14)27)8-16(23(32)33)25-22(11)31/h2-5,7,9,11,16,21,27-28H,6,8,10,24H2,1H3,(H,25,31)(H,26,30)(H,32,33)/t11-,16+,21+/m1/s1
InChIKeyVSSFOFASSVZLBO-DBLBYYFGSA-N
MW455.47 g/mol
LogP0.60
Rot. Bonds3

About (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

(8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (PubChem CID 159507301) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.

Molecular Properties

Compound Name(8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
PubChem CID159507301
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name(8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
SMILESC[C@@H]1CC(=O)[C@@H](NC(=O)CN)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O
InChIInChI=1S/C23H25N3O7/c1-11-6-19(29)21(26-20(30)10-24)13-3-5-18(28)15(9-13)14-7-12(2-4-17(14)27)8-16(23(32)33)25-22(11)31/h2-5,7,9,11,16,21,27-28H,6,8,10,24H2,1H3,(H,25,31)(H,26,30)(H,32,33)/t11-,16+,21+/m1/s1
InChIKeyVSSFOFASSVZLBO-DBLBYYFGSA-N
XLogP0.60
TPSA179.05 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.47
LogP ≤ 50.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The IUPAC name of (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid (CID 159507301) is (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid.
What is the SMILES notation for (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The canonical SMILES for (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is C[C@@H]1CC(=O)[C@@H](NC(=O)CN)c2ccc(O)c(c2)-c2cc(ccc2O)C[C@@H](C(=O)O)NC1=O.
What is the InChIKey of (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
The InChIKey is VSSFOFASSVZLBO-DBLBYYFGSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-11-6-19(29)21(26-20(30)10-24)13-3-5-18(28)15(9-13)14-7-12(2-4-17(14)27)8-16(23(32)33)25-22(11)31/h2-5,7,9,11,16,21,27-28H,6,8,10,24H2,1H3,(H,25,31)(H,26,30)(H,32,33)/t11-,16+,21+/m1/s1.
What are the key properties of (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid?
(8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid has a molecular weight of 455.47 g/mol, XLogP of 0.60, 3 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,11R,14S)-14-[(2-aminoacetyl)amino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid is sourced from PubChem (CID 159507301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).