(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid

C24H30N2O8 — CID 124722225

IUPAC(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2C3C=CC([C@@H]2C1=O)[C@@H]1C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@H]31
InChIInChI=1S/C24H30N2O8/c1-9(2)7-13(23(31)32)25-19(27)15-11-5-6-12(16(15)20(25)28)18-17(11)21(29)26(22(18)30)14(24(33)34)8-10(3)4/h5-6,9-18H,7-8H2,1-4H3,(H,31,32)(H,33,34)/t11?,12?,13-,14-,15-,16+,17-,18+/m1/s1
InChIKeyQVTBAJCUTAIVEU-ZVICYIGHSA-N
MW474.51 g/mol
LogP1.00
Rot. Bonds8

About (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid

(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid (PubChem CID 124722225) has the molecular formula C24H30N2O8 and a molecular weight of 474.51 g/mol. Its IUPAC name is (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
PubChem CID124722225
Molecular FormulaC24H30N2O8
Molecular Weight474.51 g/mol
Exact Mass474.20
IUPAC Name(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid
SMILESCC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2C3C=CC([C@@H]2C1=O)[C@@H]1C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@H]31
InChIInChI=1S/C24H30N2O8/c1-9(2)7-13(23(31)32)25-19(27)15-11-5-6-12(16(15)20(25)28)18-17(11)21(29)26(22(18)30)14(24(33)34)8-10(3)4/h5-6,9-18H,7-8H2,1-4H3,(H,31,32)(H,33,34)/t11?,12?,13-,14-,15-,16+,17-,18+/m1/s1
InChIKeyQVTBAJCUTAIVEU-ZVICYIGHSA-N
XLogP1.00
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid?
The IUPAC name of (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid (CID 124722225) is (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid.
What is the SMILES notation for (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid?
The canonical SMILES for (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid is CC(C)C[C@H](C(=O)O)N1C(=O)[C@@H]2C3C=CC([C@@H]2C1=O)[C@@H]1C(=O)N([C@H](CC(C)C)C(=O)O)C(=O)[C@H]31.
What is the InChIKey of (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid?
The InChIKey is QVTBAJCUTAIVEU-ZVICYIGHSA-N. The full InChI is InChI=1S/C24H30N2O8/c1-9(2)7-13(23(31)32)25-19(27)15-11-5-6-12(16(15)20(25)28)18-17(11)21(29)26(22(18)30)14(24(33)34)8-10(3)4/h5-6,9-18H,7-8H2,1-4H3,(H,31,32)(H,33,34)/t11?,12?,13-,14-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid?
(2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid has a molecular weight of 474.51 g/mol, XLogP of 1.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R,6S,8S,12R)-10-[(1R)-1-carboxy-3-methylbutyl]-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]-4-methylpentanoic acid is sourced from PubChem (CID 124722225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).