(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

C25H32N6O4 — CID 10127999

IUPAC(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cnc[nH]1)C3
InChIInChI=1S/C25H32N6O4/c1-4-14(2)21(29-15(3)32)24(34)30-19-9-8-16-6-5-7-17-10-20(31(22(16)17)25(19)35)23(33)27-12-18-11-26-13-28-18/h5-7,11,13-14,19-21H,4,8-10,12H2,1-3H3,(H,26,28)(H,27,33)(H,29,32)(H,30,34)/t14-,19-,20-,21-/m0/s1
InChIKeyAPFFBLOSFGWSLG-CXTHYWKRSA-N
MW480.57 g/mol
LogP0.97
Rot. Bonds8

About (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide

(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 10127999) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.

Molecular Properties

Compound Name(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID10127999
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cnc[nH]1)C3
InChIInChI=1S/C25H32N6O4/c1-4-14(2)21(29-15(3)32)24(34)30-19-9-8-16-6-5-7-17-10-20(31(22(16)17)25(19)35)23(33)27-12-18-11-26-13-28-18/h5-7,11,13-14,19-21H,4,8-10,12H2,1-3H3,(H,26,28)(H,27,33)(H,29,32)(H,30,34)/t14-,19-,20-,21-/m0/s1
InChIKeyAPFFBLOSFGWSLG-CXTHYWKRSA-N
XLogP0.97
TPSA136.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 50.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The IUPAC name of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 10127999) is (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide.
What is the SMILES notation for (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The canonical SMILES for (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cnc[nH]1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is APFFBLOSFGWSLG-CXTHYWKRSA-N. The full InChI is InChI=1S/C25H32N6O4/c1-4-14(2)21(29-15(3)32)24(34)30-19-9-8-16-6-5-7-17-10-20(31(22(16)17)25(19)35)23(33)27-12-18-11-26-13-28-18/h5-7,11,13-14,19-21H,4,8-10,12H2,1-3H3,(H,26,28)(H,27,33)(H,29,32)(H,30,34)/t14-,19-,20-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 480.57 g/mol, XLogP of 0.97, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 10127999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).