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

C25H29N5O4 — CID 160964583

IUPAC(2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)C[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cnc[nH]1)C3)C1CC1
InChIInChI=1S/C25H29N5O4/c1-14(31)9-19(15-5-6-15)23(32)29-20-8-7-16-3-2-4-17-10-21(30(22(16)17)25(20)34)24(33)27-12-18-11-26-13-28-18/h2-4,11,13,15,19-21H,5-10,12H2,1H3,(H,26,28)(H,27,33)(H,29,32)/t19-,20-,21-/m0/s1
InChIKeySXLHFOXXNWFIGO-ACRUOGEOSA-N
MW463.54 g/mol
LogP1.42
Rot. Bonds8

About (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]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 160964583) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID160964583
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name(2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
SMILESCC(=O)C[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cnc[nH]1)C3)C1CC1
InChIInChI=1S/C25H29N5O4/c1-14(31)9-19(15-5-6-15)23(32)29-20-8-7-16-3-2-4-17-10-21(30(22(16)17)25(20)34)24(33)27-12-18-11-26-13-28-18/h2-4,11,13,15,19-21H,5-10,12H2,1H3,(H,26,28)(H,27,33)(H,29,32)/t19-,20-,21-/m0/s1
InChIKeySXLHFOXXNWFIGO-ACRUOGEOSA-N
XLogP1.42
TPSA124.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]amino]-N-(1H-imidazol-5-ylmethyl)-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 160964583) is (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]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(=O)C[C@H](C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1cnc[nH]1)C3)C1CC1.
What is the InChIKey of (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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 SXLHFOXXNWFIGO-ACRUOGEOSA-N. The full InChI is InChI=1S/C25H29N5O4/c1-14(31)9-19(15-5-6-15)23(32)29-20-8-7-16-3-2-4-17-10-21(30(22(16)17)25(20)34)24(33)27-12-18-11-26-13-28-18/h2-4,11,13,15,19-21H,5-10,12H2,1H3,(H,26,28)(H,27,33)(H,29,32)/t19-,20-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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)-2-cyclopropyl-4-oxopentanoyl]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 463.54 g/mol, XLogP of 1.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S)-2-cyclopropyl-4-oxopentanoyl]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 160964583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).