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

C25H31N5O6 — CID 102246666

IUPAC(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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)NCc1cc(=O)[nH]o1)C3
InChIInChI=1S/C25H31N5O6/c1-4-13(2)21(27-14(3)31)24(34)28-18-9-8-15-6-5-7-16-10-19(30(22(15)16)25(18)35)23(33)26-12-17-11-20(32)29-36-17/h5-7,11,13,18-19,21H,4,8-10,12H2,1-3H3,(H,26,33)(H,27,31)(H,28,34)(H,29,32)/t13-,18-,19-,21-/m0/s1
InChIKeyMEJLQTIJVBOLSH-WXOSOQMESA-N
MW497.55 g/mol
LogP0.52
Rot. Bonds8

About (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (PubChem CID 102246666) has the molecular formula C25H31N5O6 and a molecular weight of 497.55 g/mol. Its IUPAC name is (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
PubChem CID102246666
Molecular FormulaC25H31N5O6
Molecular Weight497.55 g/mol
Exact Mass497.23
IUPAC Name(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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)NCc1cc(=O)[nH]o1)C3
InChIInChI=1S/C25H31N5O6/c1-4-13(2)21(27-14(3)31)24(34)28-18-9-8-15-6-5-7-16-10-19(30(22(15)16)25(18)35)23(33)26-12-17-11-20(32)29-36-17/h5-7,11,13,18-19,21H,4,8-10,12H2,1-3H3,(H,26,33)(H,27,31)(H,28,34)(H,29,32)/t13-,18-,19-,21-/m0/s1
InChIKeyMEJLQTIJVBOLSH-WXOSOQMESA-N
XLogP0.52
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(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
(2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-(pyrimidin-5-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10128179
(2S,11S)-11-[[(2S,3S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10239456
(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-N-[(3-hydroxyphenyl)methyl]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155317418
methyl (2R)-2-[[(2S,11S)-11-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]propanoate
CID 139416868
[[(2S,11S)-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carbonyl]amino]methanesulfinic acid
CID 155326230
(2S,11S)-N-[(4-chlorophenyl)methyl]-11-[[(2S,3S)-2-[[2-(2-fluoroethoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155644014
(2S,11S)-11-[[(2S,3S)-2-[(6-fluoropyridine-3-carbonyl)amino]-3-methylpentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326192
11-[[(2S,3S)-3-methyl-2-(2-oxopyrrolidin-1-yl)pentanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 10289209
(2S,11S)-11-[[(2S)-2-acetamido-2-cyclopentylacetyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 57384583
(2S,11S)-11-[[(2S,3S)-2-[[2-(3-fluoropropoxy)acetyl]amino]-3-methylpentanoyl]amino]-12-oxo-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxylic acid
CID 139416038
(2S,11S)-11-[[(2S)-2-benzamido-3-methylbutanoyl]amino]-12-oxo-N-(2H-triazol-4-ylmethyl)-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide
CID 155326135

Frequently Asked Questions

What is the IUPAC name of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide (CID 102246666) is (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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)NCc1cc(=O)[nH]o1)C3.
What is the InChIKey of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide?
The InChIKey is MEJLQTIJVBOLSH-WXOSOQMESA-N. The full InChI is InChI=1S/C25H31N5O6/c1-4-13(2)21(27-14(3)31)24(34)28-18-9-8-15-6-5-7-16-10-19(30(22(15)16)25(18)35)23(33)26-12-17-11-20(32)29-36-17/h5-7,11,13,18-19,21H,4,8-10,12H2,1-3H3,(H,26,33)(H,27,31)(H,28,34)(H,29,32)/t13-,18-,19-,21-/m0/s1.
What are the key properties of (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-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]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 0.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,11S)-11-[[(2S,3S)-2-acetamido-3-methylpentanoyl]amino]-12-oxo-N-[(3-oxo-1,2-oxazol-5-yl)methyl]-1-azatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-carboxamide is sourced from PubChem (CID 102246666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).