(4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid

C23H29N7O5 — CID 155326231

IUPAC(4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C23H29N7O5/c1-13(31)26-18(7-8-20(32)33)22(34)27-16-6-5-14-3-2-4-15-9-19(30(12-16)21(14)15)23(35)24-10-17-11-25-29-28-17/h2-4,11,16,18-19H,5-10,12H2,1H3,(H,24,35)(H,26,31)(H,27,34)(H,32,33)(H,25,28,29)/t16-,18-,19-/m0/s1
InChIKeyAMFAZGGTUIKPFW-WDSOQIARSA-N
MW483.53 g/mol
LogP-0.35
Rot. Bonds9

About (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid

(4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid (PubChem CID 155326231) has the molecular formula C23H29N7O5 and a molecular weight of 483.53 g/mol. Its IUPAC name is (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid.

Molecular Properties

Compound Name(4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid
PubChem CID155326231
Molecular FormulaC23H29N7O5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Name(4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid
SMILESCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1)[C@H](C(=O)NCc1cn[nH]n1)C3
InChIInChI=1S/C23H29N7O5/c1-13(31)26-18(7-8-20(32)33)22(34)27-16-6-5-14-3-2-4-15-9-19(30(12-16)21(14)15)23(35)24-10-17-11-25-29-28-17/h2-4,11,16,18-19H,5-10,12H2,1H3,(H,24,35)(H,26,31)(H,27,34)(H,32,33)(H,25,28,29)/t16-,18-,19-/m0/s1
InChIKeyAMFAZGGTUIKPFW-WDSOQIARSA-N
XLogP-0.35
TPSA169.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.53
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid?
The IUPAC name of (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid (CID 155326231) is (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid.
What is the SMILES notation for (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid?
The canonical SMILES for (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid is CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCc2cccc3c2N(C1)[C@H](C(=O)NCc1cn[nH]n1)C3.
What is the InChIKey of (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid?
The InChIKey is AMFAZGGTUIKPFW-WDSOQIARSA-N. The full InChI is InChI=1S/C23H29N7O5/c1-13(31)26-18(7-8-20(32)33)22(34)27-16-6-5-14-3-2-4-15-9-19(30(12-16)21(14)15)23(35)24-10-17-11-25-29-28-17/h2-4,11,16,18-19H,5-10,12H2,1H3,(H,24,35)(H,26,31)(H,27,34)(H,32,33)(H,25,28,29)/t16-,18-,19-/m0/s1.
What are the key properties of (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid?
(4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid has a molecular weight of 483.53 g/mol, XLogP of -0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-acetamido-5-oxo-5-[[(2S,11S)-2-(2H-triazol-4-ylmethylcarbamoyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-11-yl]amino]pentanoic acid is sourced from PubChem (CID 155326231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).